7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one

C32H34N4O2 — CID 123438238

IUPAC7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one
SMILESCC#Cc1cc2c(n(Cc3ccccc3C)c1=O)=NC(Nc1ccc(C3CNCCO3)cc1)=C(CC)CC=2
InChIInChI=1S/C32H34N4O2/c1-4-8-26-19-25-12-11-23(5-2)30(34-28-15-13-24(14-16-28)29-20-33-17-18-38-29)35-31(25)36(32(26)37)21-27-10-7-6-9-22(27)3/h6-7,9-10,12-16,19,29,33-34H,5,11,17-18,20-21H2,1-3H3
InChIKeyKEJFENMBCDFKEQ-UHFFFAOYSA-N
MW506.65 g/mol
LogP3.77
Rot. Bonds6

About 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one

7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one (PubChem CID 123438238) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one.

Molecular Properties

Compound Name7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one
PubChem CID123438238
Molecular FormulaC32H34N4O2
Molecular Weight506.65 g/mol
Exact Mass506.27
IUPAC Name7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one
SMILESCC#Cc1cc2c(n(Cc3ccccc3C)c1=O)=NC(Nc1ccc(C3CNCCO3)cc1)=C(CC)CC=2
InChIInChI=1S/C32H34N4O2/c1-4-8-26-19-25-12-11-23(5-2)30(34-28-15-13-24(14-16-28)29-20-33-17-18-38-29)35-31(25)36(32(26)37)21-27-10-7-6-9-22(27)3/h6-7,9-10,12-16,19,29,33-34H,5,11,17-18,20-21H2,1-3H3
InChIKeyKEJFENMBCDFKEQ-UHFFFAOYSA-N
XLogP3.77
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one?
The IUPAC name of 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one (CID 123438238) is 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one.
What is the SMILES notation for 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one?
The canonical SMILES for 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one is CC#Cc1cc2c(n(Cc3ccccc3C)c1=O)=NC(Nc1ccc(C3CNCCO3)cc1)=C(CC)CC=2.
What is the InChIKey of 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one?
The InChIKey is KEJFENMBCDFKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-4-8-26-19-25-12-11-23(5-2)30(34-28-15-13-24(14-16-28)29-20-33-17-18-38-29)35-31(25)36(32(26)37)21-27-10-7-6-9-22(27)3/h6-7,9-10,12-16,19,29,33-34H,5,11,17-18,20-21H2,1-3H3.
What are the key properties of 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one?
7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one has a molecular weight of 506.65 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-[(2-methylphenyl)methyl]-8-(4-morpholin-2-ylanilino)-3-prop-1-ynyl-6H-pyrido[2,3-b]azepin-2-one is sourced from PubChem (CID 123438238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).