N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide

C17H17N5O2 — CID 99738597

IUPACN-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide
SMILESO=C(N[C@H]1CCc2n[nH]c(=O)n2CC1)c1ccc2ccccc2n1
InChIInChI=1S/C17H17N5O2/c23-16(14-7-5-11-3-1-2-4-13(11)19-14)18-12-6-8-15-20-21-17(24)22(15)10-9-12/h1-5,7,12H,6,8-10H2,(H,18,23)(H,21,24)/t12-/m0/s1
InChIKeyJWPBGEOVBQYYEV-LBPRGKRZSA-N
MW323.36 g/mol
LogP1.25
Rot. Bonds2

About N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide

N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide (PubChem CID 99738597) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide
PubChem CID99738597
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC NameN-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide
SMILESO=C(N[C@H]1CCc2n[nH]c(=O)n2CC1)c1ccc2ccccc2n1
InChIInChI=1S/C17H17N5O2/c23-16(14-7-5-11-3-1-2-4-13(11)19-14)18-12-6-8-15-20-21-17(24)22(15)10-9-12/h1-5,7,12H,6,8-10H2,(H,18,23)(H,21,24)/t12-/m0/s1
InChIKeyJWPBGEOVBQYYEV-LBPRGKRZSA-N
XLogP1.25
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide with MolForge

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Related Compounds

5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide
CID 91922754
N-(3-oxocyclobutyl)quinoline-2-carboxamide
CID 141469344
3-[4-(quinoline-2-carbonylamino)cyclohexylidene]propanoic acid
CID 174670110
N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]quinoline-2-carboxamide
CID 96506885
N-(1-propan-2-ylazetidin-3-yl)quinoline-2-carboxamide
CID 100627820
N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]quinoline-2-carboxamide
CID 154803218
N-(1-benzyl-2-oxopyrrolidin-3-yl)quinoline-2-carboxamide
CID 51127250
N-(1,2,3,4-tetrahydronaphthalen-1-yl)quinoline-2-carboxamide
CID 5135545
N'-(cyclopropanecarbonyl)quinoline-2-carbohydrazide
CID 26798961
N-(2-aminocyclopentyl)quinoline-2-carboxamide
CID 63251270
2-(quinoline-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 64814765
6-oxo-N-(1-phenylpiperidin-4-yl)-1H-pyridazine-3-carboxamide
CID 110745882

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide?
The IUPAC name of N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide (CID 99738597) is N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide is O=C(N[C@H]1CCc2n[nH]c(=O)n2CC1)c1ccc2ccccc2n1.
What is the InChIKey of N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide?
The InChIKey is JWPBGEOVBQYYEV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N5O2/c23-16(14-7-5-11-3-1-2-4-13(11)19-14)18-12-6-8-15-20-21-17(24)22(15)10-9-12/h1-5,7,12H,6,8-10H2,(H,18,23)(H,21,24)/t12-/m0/s1.
What are the key properties of N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide?
N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide has a molecular weight of 323.36 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]quinoline-2-carboxamide is sourced from PubChem (CID 99738597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).