ORN-0829 HYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	4C23H22FN7O2.H2O
Molecular Weight	1807.8748
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.CC1=CC(C(=O)N2CCCO[C@H]2CN3C=CC(=N3)C4=CC=C(F)C=N4)=C(C=C1)N5N=CC=N5.CC6=CC(C(=O)N7CCCO[C@H]7CN8C=CC(=N8)C9=CC=C(F)C=N9)=C(C=C6)N%10N=CC=N%10.CC%11=CC(C(=O)N%12CCCO[C@H]%12CN%13C=CC(=N%13)C%14=CC=C(F)C=N%14)=C(C=C%11)N%15N=CC=N%15.CC%16=CC(C(=O)N%17CCCO[C@H]%17CN%18C=CC(=N%18)C%19=CC=C(F)C=N%19)=C(C=C%16)N%20N=CC=N%20

InChI

InChIKey=VFOCOQRYYZPTLV-RUCMDRKWSA-N

InChI=1S/4C23H22FN7O2.H2O/c4*1-16-3-6-21(31-26-8-9-27-31)18(13-16)23(32)30-10-2-12-33-22(30)15-29-11-7-20(28-29)19-5-4-17(24)14-25-19;/h4*3-9,11,13-14,22H,2,10,12,15H2,1H3;1H2/t4*22-;/m0000./s1

HIDE SMILES / InChI

Molecular Formula	C23H22FN7O2
Molecular Weight	447.4649
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 16:34:15 UTC 2023` Edited by `admin` on `Sat Dec 16 16:34:15 UTC 2023`
Record UNII	O67SLE6VA3
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ORN-0829 HYDRATE

Code

English

METHANONE, ((2S)-2-((3-(5-FLUORO-2-PYRIDINYL)-1H-PYRAZOL-1-YL)METHYL)DIHYDRO-2H-1,3-OXAZIN-3(4H)-YL)(5-METHYL-2-(2H-1,2,3-TRIAZOL-2-YL)PHENYL)-, HYDRATE (4:1)

Systematic Name

English

TS-142

Common Name

English

ORN0829 HYDRATE

Code

English

Code System Code Type Description

CLINICAL_TRIALS.GOV

NCT04087707