4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one

C24H26N4O2 — CID 73295371

IUPAC4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
SMILESCN1CC(=O)Nc2ncc(/C=C/C(=O)N3CCC=C(c4ccccc4)CC3)cc2C1
InChIInChI=1S/C24H26N4O2/c1-27-16-21-14-18(15-25-24(21)26-22(29)17-27)9-10-23(30)28-12-5-8-20(11-13-28)19-6-3-2-4-7-19/h2-4,6-10,14-15H,5,11-13,16-17H2,1H3,(H,25,26,29)/b10-9+
InChIKeyHFCHVMHLXGABJY-MDZDMXLPSA-N
MW402.50 g/mol
LogP3.18
Rot. Bonds3

About 4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one

4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one (PubChem CID 73295371) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
PubChem CID73295371
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
SMILESCN1CC(=O)Nc2ncc(/C=C/C(=O)N3CCC=C(c4ccccc4)CC3)cc2C1
InChIInChI=1S/C24H26N4O2/c1-27-16-21-14-18(15-25-24(21)26-22(29)17-27)9-10-23(30)28-12-5-8-20(11-13-28)19-6-3-2-4-7-19/h2-4,6-10,14-15H,5,11-13,16-17H2,1H3,(H,25,26,29)/b10-9+
InChIKeyHFCHVMHLXGABJY-MDZDMXLPSA-N
XLogP3.18
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-acetyl-7-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
CID 123344178
4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
CID 71599672
6-[(E)-3-[5-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71261718
6-[3-[5-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 78056461
6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262390
(E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one
CID 90061188
3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one
CID 123227594
(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one
CID 90225438
7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one
CID 72792473
(E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride
CID 10004572
(E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one
CID 90225411
6-[(E)-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71261728

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one (CID 73295371) is 4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one is CN1CC(=O)Nc2ncc(/C=C/C(=O)N3CCC=C(c4ccccc4)CC3)cc2C1.
What is the InChIKey of 4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one?
The InChIKey is HFCHVMHLXGABJY-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-27-16-21-14-18(15-25-24(21)26-22(29)17-27)9-10-23(30)28-12-5-8-20(11-13-28)19-6-3-2-4-7-19/h2-4,6-10,14-15H,5,11-13,16-17H2,1H3,(H,25,26,29)/b10-9+.
What are the key properties of 4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one?
4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one has a molecular weight of 402.50 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 73295371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).