6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide

C20H20ClN5O2 — CID 46975848

IUPAC6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)c1ccc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C20H20ClN5O2/c21-14-7-5-13(6-8-14)16-10-9-15(20(28)23-16)19(27)22-12-18-25-24-17-4-2-1-3-11-26(17)18/h5-10H,1-4,11-12H2,(H,22,27)(H,23,28)
InChIKeyHRHLHUYVXZBDMD-UHFFFAOYSA-N
MW397.87 g/mol
LogP2.94
Rot. Bonds4

About 6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide

6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide (PubChem CID 46975848) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide
PubChem CID46975848
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)c1ccc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C20H20ClN5O2/c21-14-7-5-13(6-8-14)16-10-9-15(20(28)23-16)19(27)22-12-18-25-24-17-4-2-1-3-11-26(17)18/h5-10H,1-4,11-12H2,(H,22,27)(H,23,28)
InChIKeyHRHLHUYVXZBDMD-UHFFFAOYSA-N
XLogP2.94
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide with MolForge

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Related Compounds

5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 24646603
6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide
CID 46975953
3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide
CID 46975673
5-chloro-2-hydroxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 91641432
(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 95858456
2-[[6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]amino]acetic acid
CID 125473172
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 51185250
2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46999266
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46447238
5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide
CID 154754593
2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide
CID 55535870

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide (CID 46975848) is 6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide is O=C(NCc1nnc2n1CCCCC2)c1ccc(-c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide?
The InChIKey is HRHLHUYVXZBDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c21-14-7-5-13(6-8-14)16-10-9-15(20(28)23-16)19(27)22-12-18-25-24-17-4-2-1-3-11-26(17)18/h5-10H,1-4,11-12H2,(H,22,27)(H,23,28).
What are the key properties of 6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide?
6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide has a molecular weight of 397.87 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 46975848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).