6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide

C19H20ClN5O — CID 46975953

IUPAC6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide
SMILESCc1nc2ccc(Cl)cc2cc1C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C19H20ClN5O/c1-12-15(10-13-9-14(20)6-7-16(13)22-12)19(26)21-11-18-24-23-17-5-3-2-4-8-25(17)18/h6-7,9-10H,2-5,8,11H2,1H3,(H,21,26)
InChIKeyMLMPQEISSHJPIV-UHFFFAOYSA-N
MW369.86 g/mol
LogP3.44
Rot. Bonds3

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

6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide (PubChem CID 46975953) has the molecular formula C19H20ClN5O and a molecular weight of 369.86 g/mol. Its IUPAC name is 6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide
PubChem CID46975953
Molecular FormulaC19H20ClN5O
Molecular Weight369.86 g/mol
Exact Mass369.14
IUPAC Name6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide
SMILESCc1nc2ccc(Cl)cc2cc1C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C19H20ClN5O/c1-12-15(10-13-9-14(20)6-7-16(13)22-12)19(26)21-11-18-24-23-17-5-3-2-4-8-25(17)18/h6-7,9-10H,2-5,8,11H2,1H3,(H,21,26)
InChIKeyMLMPQEISSHJPIV-UHFFFAOYSA-N
XLogP3.44
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2-methyl-2-piperidin-1-ylpropyl)quinoline-3-carboxamide
CID 55522789
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
6-chloro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylquinoline-3-carboxamide
CID 56551657
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
6-chloro-N-[(4-fluorophenyl)methyl]-2-methylquinoline-3-carboxamide
CID 41377444
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
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
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-methylquinoline-3-carboxamide
CID 55474879
2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24676658
5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 47016896
6-chloro-2-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]quinoline-3-carboxamide
CID 39987741

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide?
The IUPAC name of 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) is 6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide.
What is the SMILES notation for 6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide?
The canonical SMILES for 6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide is Cc1nc2ccc(Cl)cc2cc1C(=O)NCc1nnc2n1CCCCC2.
What is the InChIKey of 6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide?
The InChIKey is MLMPQEISSHJPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O/c1-12-15(10-13-9-14(20)6-7-16(13)22-12)19(26)21-11-18-24-23-17-5-3-2-4-8-25(17)18/h6-7,9-10H,2-5,8,11H2,1H3,(H,21,26).
What are the key properties of 6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide?
6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide has a molecular weight of 369.86 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide is sourced from PubChem (CID 46975953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).