8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

C21H21N3O — CID 58574762

IUPAC8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESCC1CCc2nc3cc(/C=C/c4ccccn4)ccc3c(=O)n2CC1
InChIInChI=1S/C21H21N3O/c1-15-5-10-20-23-19-14-16(6-8-17-4-2-3-12-22-17)7-9-18(19)21(25)24(20)13-11-15/h2-4,6-9,12,14-15H,5,10-11,13H2,1H3/b8-6+
InChIKeyUIHCEVLDQASYTP-SOFGYWHQSA-N
MW331.42 g/mol
LogP3.93
Rot. Bonds2

About 8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (PubChem CID 58574762) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
PubChem CID58574762
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESCC1CCc2nc3cc(/C=C/c4ccccn4)ccc3c(=O)n2CC1
InChIInChI=1S/C21H21N3O/c1-15-5-10-20-23-19-14-16(6-8-17-4-2-3-12-22-17)7-9-18(19)21(25)24(20)13-11-15/h2-4,6-9,12,14-15H,5,10-11,13H2,1H3/b8-6+
InChIKeyUIHCEVLDQASYTP-SOFGYWHQSA-N
XLogP3.93
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one with MolForge

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Related Compounds

8,8-difluoro-9-methyl-3-[(E)-2-pyridin-2-ylethenyl]-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one
CID 89285290
7,7-dimethyl-3-[(E)-2-pyridin-2-ylethenyl]-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;7,7-dimethyl-3-(2-pyridin-2-ylethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;hydrochloride
CID 159691239
8-methyl-3-(2-trimethylsilylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 58574167
1,8-dimethyl-3-pyridin-2-yl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 71112249
6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
CID 58574333
3-[(Z)-1-chloro-2-pyridin-2-ylethenyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 71488829
8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
CID 161270914
8-hydroxy-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
CID 58574163
14-pyridin-2-yl-5-oxa-1,11-diazatetracyclo[8.8.0.03,7.012,17]octadeca-10,12(17),13,15-tetraen-18-one
CID 71112073
6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 58574855
3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 58574237
8-fluoro-8-methyl-3-pyridin-2-yl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 71112053

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The IUPAC name of 8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (CID 58574762) is 8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.
What is the SMILES notation for 8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The canonical SMILES for 8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is CC1CCc2nc3cc(/C=C/c4ccccn4)ccc3c(=O)n2CC1.
What is the InChIKey of 8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The InChIKey is UIHCEVLDQASYTP-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H21N3O/c1-15-5-10-20-23-19-14-16(6-8-17-4-2-3-12-22-17)7-9-18(19)21(25)24(20)13-11-15/h2-4,6-9,12,14-15H,5,10-11,13H2,1H3/b8-6+.
What are the key properties of 8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one has a molecular weight of 331.42 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[(E)-2-pyridin-2-ylethenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 58574762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).