9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C25H24ClN5O2 — CID 59851278

IUPAC9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCCC1CCCN1C(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIInChI=1S/C25H24ClN5O2/c1-2-19-4-3-11-31(19)24(33)15-5-8-18(9-6-15)28-25-27-14-16-12-22(32)29-21-13-17(26)7-10-20(21)23(16)30-25/h5-10,13-14,19H,2-4,11-12H2,1H3,(H,29,32)(H,27,28,30)
InChIKeyCZDLUZGDELAQKW-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.05
Rot. Bonds4

About 9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851278) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is 9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851278
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC Name9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCCC1CCCN1C(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIInChI=1S/C25H24ClN5O2/c1-2-19-4-3-11-31(19)24(33)15-5-8-18(9-6-15)28-25-27-14-16-12-22(32)29-21-13-17(26)7-10-20(21)23(16)30-25/h5-10,13-14,19H,2-4,11-12H2,1H3,(H,29,32)(H,27,28,30)
InChIKeyCZDLUZGDELAQKW-UHFFFAOYSA-N
XLogP5.05
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851377
9-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851591
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-propan-2-ylbenzamide
CID 59851727
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(cyclopropylmethyl)-N-propylbenzamide
CID 59851722
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2,2-diethoxyethyl)benzamide
CID 59851703
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 59851848
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(5-methyl-1H-imidazol-2-yl)methyl]benzamide
CID 59851029
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenacylbenzamide
CID 59851605
2-[4-(3-aminoprop-1-ynyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851451
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 59852173
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(1,3-dihydro-2-benzofuran-5-yl)benzamide
CID 59851732
2-(4-chloroanilino)-9-(3-pyrrolidin-1-ylprop-1-ynyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851931

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851278) is 9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is CCC1CCCN1C(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1.
What is the InChIKey of 9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is CZDLUZGDELAQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c1-2-19-4-3-11-31(19)24(33)15-5-8-18(9-6-15)28-25-27-14-16-12-22(32)29-21-13-17(26)7-10-20(21)23(16)30-25/h5-10,13-14,19H,2-4,11-12H2,1H3,(H,29,32)(H,27,28,30).
What are the key properties of 9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 461.95 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[4-(2-ethylpyrrolidine-1-carbonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).