2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C20H16N4O2 — CID 158241259

IUPAC2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESC=COc1cccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)c1
InChIInChI=1S/C20H16N4O2/c1-2-26-15-7-5-6-14(11-15)22-20-21-12-13-10-18(25)23-17-9-4-3-8-16(17)19(13)24-20/h2-9,11-12H,1,10H2,(H,23,25)(H,21,22,24)
InChIKeyGFOJKVPTMQKWQX-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.90
Rot. Bonds4

About 2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 158241259) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID158241259
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESC=COc1cccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)c1
InChIInChI=1S/C20H16N4O2/c1-2-26-15-7-5-6-14(11-15)22-20-21-12-13-10-18(25)23-17-9-4-3-8-16(17)19(13)24-20/h2-9,11-12H,1,10H2,(H,23,25)(H,21,22,24)
InChIKeyGFOJKVPTMQKWQX-UHFFFAOYSA-N
XLogP3.90
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-(3-ethenoxyanilino)-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-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 45379491
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852249
2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851961
[3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium
CID 163921033
[3-[[6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl] formate
CID 58146082
4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide
CID 59851837
9-chloro-2-(3-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851283
2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851951
2-(4-hydroxy-2-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 45379608
2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852180
2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852245
2-[(2,6-dimethoxy-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851167

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 158241259) is 2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is C=COc1cccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)c1.
What is the InChIKey of 2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is GFOJKVPTMQKWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-2-26-15-7-5-6-14(11-15)22-20-21-12-13-10-18(25)23-17-9-4-3-8-16(17)19(13)24-20/h2-9,11-12H,1,10H2,(H,23,25)(H,21,22,24).
What are the key properties of 2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 344.37 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 158241259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).