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

C25H26N6O2 — CID 42916122

IUPAC4-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc2c(c1)NC(=O)C1CCCN21
InChIInChI=1S/C25H26N6O2/c32-24(17-9-12-20-19(15-17)27-25(33)21-5-4-14-30(20)21)26-18-10-7-16(8-11-18)23-29-28-22-6-2-1-3-13-31(22)23/h7-12,15,21H,1-6,13-14H2,(H,26,32)(H,27,33)
InChIKeyHBNWJQYPCCICSF-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.84
Rot. Bonds3

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

4-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (PubChem CID 42916122) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
PubChem CID42916122
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name4-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc2c(c1)NC(=O)C1CCCN21
InChIInChI=1S/C25H26N6O2/c32-24(17-9-12-20-19(15-17)27-25(33)21-5-4-14-30(20)21)26-18-10-7-16(8-11-18)23-29-28-22-6-2-1-3-13-31(22)23/h7-12,15,21H,1-6,13-14H2,(H,26,32)(H,27,33)
InChIKeyHBNWJQYPCCICSF-UHFFFAOYSA-N
XLogP3.84
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9297945
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
(3aS)-N-(3-acetamidophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 25346744
(3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9490395
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-cycloheptyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349891
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
2,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]quinoxaline-6-carboxamide
CID 9170999
3-(dimethylamino)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7551773
(2R)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 9468363
(2R)-2-methyl-1-methylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydroindole-5-carboxamide
CID 41188862
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

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The IUPAC name of 4-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (CID 42916122) is 4-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.
What is the SMILES notation for 4-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The canonical SMILES for 4-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc2c(c1)NC(=O)C1CCCN21.
What is the InChIKey of 4-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The InChIKey is HBNWJQYPCCICSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c32-24(17-9-12-20-19(15-17)27-25(33)21-5-4-14-30(20)21)26-18-10-7-16(8-11-18)23-29-28-22-6-2-1-3-13-31(22)23/h7-12,15,21H,1-6,13-14H2,(H,26,32)(H,27,33).
What are the key properties of 4-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
4-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is sourced from PubChem (CID 42916122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).