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

C23H21N5O2 — CID 2514835

IUPAC2-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-quinoline-4-carboxamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C23H21N5O2/c29-21-14-18(17-6-3-4-7-19(17)25-21)23(30)24-16-11-9-15(10-12-16)22-27-26-20-8-2-1-5-13-28(20)22/h3-4,6-7,9-12,14H,1-2,5,8,13H2,(H,24,30)(H,25,29)
InChIKeyYNFGJJXAQYUPSV-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.77
Rot. Bonds3

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

2-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-quinoline-4-carboxamide (PubChem CID 2514835) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-quinoline-4-carboxamide
PubChem CID2514835
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name2-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-quinoline-4-carboxamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C23H21N5O2/c29-21-14-18(17-6-3-4-7-19(17)25-21)23(30)24-16-11-9-15(10-12-16)22-27-26-20-8-2-1-5-13-28(20)22/h3-4,6-7,9-12,14H,1-2,5,8,13H2,(H,24,30)(H,25,29)
InChIKeyYNFGJJXAQYUPSV-UHFFFAOYSA-N
XLogP3.77
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-indazole-3-carboxamide
CID 9319980
3,5-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 8502914
3,4-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7941683
3-acetamido-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]benzamide
CID 25497867
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8502844
N-(4-carbamoylphenyl)-2-oxo-1H-quinoline-4-carboxamide
CID 8840546
2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2366584
3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 18283060
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
CID 42947512
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 2115782
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
CID 26896311
3-(dimethylamino)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7551773

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-quinoline-4-carboxamide?
The IUPAC name of 2-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-quinoline-4-carboxamide (CID 2514835) is 2-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-quinoline-4-carboxamide.
What is the SMILES notation for 2-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-quinoline-4-carboxamide?
The canonical SMILES for 2-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-quinoline-4-carboxamide is O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of 2-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-quinoline-4-carboxamide?
The InChIKey is YNFGJJXAQYUPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c29-21-14-18(17-6-3-4-7-19(17)25-21)23(30)24-16-11-9-15(10-12-16)22-27-26-20-8-2-1-5-13-28(20)22/h3-4,6-7,9-12,14H,1-2,5,8,13H2,(H,24,30)(H,25,29).
What are the key properties of 2-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-quinoline-4-carboxamide?
2-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-quinoline-4-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-quinoline-4-carboxamide is sourced from PubChem (CID 2514835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).