12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C26H24N4O2 — CID 167929035

IUPAC12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1ccccc1Cc1cccnc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C26H24N4O2/c31-25(29-22-9-4-3-8-19(22)15-18-7-6-13-27-17-18)20-11-12-21-23(16-20)28-24-10-2-1-5-14-30(24)26(21)32/h3-4,6-9,11-13,16-17H,1-2,5,10,14-15H2,(H,29,31)
InChIKeyNSSSIORIBAWHNF-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.36
Rot. Bonds4

About 12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 167929035) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID167929035
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1ccccc1Cc1cccnc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C26H24N4O2/c31-25(29-22-9-4-3-8-19(22)15-18-7-6-13-27-17-18)20-11-12-21-23(16-20)28-24-10-2-1-5-14-30(24)26(21)32/h3-4,6-9,11-13,16-17H,1-2,5,10,14-15H2,(H,29,31)
InChIKeyNSSSIORIBAWHNF-UHFFFAOYSA-N
XLogP4.36
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide with MolForge

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Related Compounds

cyclohexyl-methyl-[[2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]phenyl]methyl]azanium
CID 2412580
pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 4790759
13-oxo-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 55720389
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 31303437
N-(2-butan-2-ylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17499705
N-benzyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039
N-(2-fluorophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 8780410
N-(3-hydroxy-2-pyridinyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 46666743
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 55405675
N-(2-carbamoylphenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 9398991
12-oxo-N-(4-phenylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7598609

Frequently Asked Questions

What is the IUPAC name of 12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of 12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 167929035) is 12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for 12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for 12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is O=C(Nc1ccccc1Cc1cccnc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of 12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is NSSSIORIBAWHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c31-25(29-22-9-4-3-8-19(22)15-18-7-6-13-27-17-18)20-11-12-21-23(16-20)28-24-10-2-1-5-14-30(24)26(21)32/h3-4,6-9,11-13,16-17H,1-2,5,10,14-15H2,(H,29,31).
What are the key properties of 12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 167929035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).