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

C25H26N4O3 — CID 123344178

IUPAC4-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
SMILESCC(=O)N1CC(=O)Nc2ncc(C=CC(=O)N3CCC=C(c4ccccc4)CC3)cc2C1
InChIInChI=1S/C25H26N4O3/c1-18(30)29-16-22-14-19(15-26-25(22)27-23(31)17-29)9-10-24(32)28-12-5-8-21(11-13-28)20-6-3-2-4-7-20/h2-4,6-10,14-15H,5,11-13,16-17H2,1H3,(H,26,27,31)
InChIKeyVICCBBZYIBDIMX-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.10
Rot. Bonds3

About 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

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 (PubChem CID 123344178) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID123344178
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name4-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
SMILESCC(=O)N1CC(=O)Nc2ncc(C=CC(=O)N3CCC=C(c4ccccc4)CC3)cc2C1
InChIInChI=1S/C25H26N4O3/c1-18(30)29-16-22-14-19(15-26-25(22)27-23(31)17-29)9-10-24(32)28-12-5-8-21(11-13-28)20-6-3-2-4-7-20/h2-4,6-10,14-15H,5,11-13,16-17H2,1H3,(H,26,27,31)
InChIKeyVICCBBZYIBDIMX-UHFFFAOYSA-N
XLogP3.10
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC(=O)Nc2ncc(C=CC(=O)N3CCC=C(c4ccccc4)CC3)cc2C1.
What is the InChIKey of 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?
The InChIKey is VICCBBZYIBDIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-18(30)29-16-22-14-19(15-26-25(22)27-23(31)17-29)9-10-24(32)28-12-5-8-21(11-13-28)20-6-3-2-4-7-20/h2-4,6-10,14-15H,5,11-13,16-17H2,1H3,(H,26,27,31).
What are the key properties of 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?
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 has a molecular weight of 430.51 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123344178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).