(6S)-6-[(4-chlorophenyl)methyl]-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-5-one

C19H19ClN6O — CID 175630837

IUPAC(6S)-6-[(4-chlorophenyl)methyl]-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-5-one
SMILESO=C1[C@@H](Cc2ccc(Cl)cc2)CNCCN1c1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C19H19ClN6O/c20-16-3-1-13(2-4-16)11-15-12-22-9-10-26(18(15)27)19-23-17(24-25-19)14-5-7-21-8-6-14/h1-8,15,22H,9-12H2,(H,23,24,25)/t15-/m0/s1
InChIKeyVPBYOYSHCLXYFZ-HNNXBMFYSA-N
MW382.86 g/mol
LogP2.32
Rot. Bonds4

About (6S)-6-[(4-chlorophenyl)methyl]-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-5-one

(6S)-6-[(4-chlorophenyl)methyl]-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-5-one (PubChem CID 175630837) has the molecular formula C19H19ClN6O and a molecular weight of 382.86 g/mol. Its IUPAC name is (6S)-6-[(4-chlorophenyl)methyl]-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-6-[(4-chlorophenyl)methyl]-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-5-one
PubChem CID175630837
Molecular FormulaC19H19ClN6O
Molecular Weight382.86 g/mol
Exact Mass382.13
IUPAC Name(6S)-6-[(4-chlorophenyl)methyl]-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-5-one
SMILESO=C1[C@@H](Cc2ccc(Cl)cc2)CNCCN1c1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C19H19ClN6O/c20-16-3-1-13(2-4-16)11-15-12-22-9-10-26(18(15)27)19-23-17(24-25-19)14-5-7-21-8-6-14/h1-8,15,22H,9-12H2,(H,23,24,25)/t15-/m0/s1
InChIKeyVPBYOYSHCLXYFZ-HNNXBMFYSA-N
XLogP2.32
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one
CID 162784483
3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
CID 162784417
(1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one
CID 171795613
(3R)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one
CID 162784521
3-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one
CID 162784327
4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile
CID 162784457
(3R)-3-[(4-chlorophenyl)methyl]-4-methyl-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperazin-2-one
CID 162784388
(1S,4R,5S,6S)-4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one
CID 171795519
3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 162784404
1,2-difluoro-4-methylbenzene;1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
CID 162740291
3-[(4-chlorophenyl)methyl]-1-pyridin-4-ylpyrrolidine-2,5-dione
CID 2956902
3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784385

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(4-chlorophenyl)methyl]-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-5-one?
The IUPAC name of (6S)-6-[(4-chlorophenyl)methyl]-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-5-one (CID 175630837) is (6S)-6-[(4-chlorophenyl)methyl]-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-6-[(4-chlorophenyl)methyl]-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-5-one?
The canonical SMILES for (6S)-6-[(4-chlorophenyl)methyl]-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-5-one is O=C1[C@@H](Cc2ccc(Cl)cc2)CNCCN1c1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of (6S)-6-[(4-chlorophenyl)methyl]-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-5-one?
The InChIKey is VPBYOYSHCLXYFZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19ClN6O/c20-16-3-1-13(2-4-16)11-15-12-22-9-10-26(18(15)27)19-23-17(24-25-19)14-5-7-21-8-6-14/h1-8,15,22H,9-12H2,(H,23,24,25)/t15-/m0/s1.
What are the key properties of (6S)-6-[(4-chlorophenyl)methyl]-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-5-one?
(6S)-6-[(4-chlorophenyl)methyl]-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-5-one has a molecular weight of 382.86 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(4-chlorophenyl)methyl]-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 175630837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).