3-benzyl-11-oxo-N-prop-2-enyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide

C23H24N4O2 — CID 95802009

IUPAC3-benzyl-11-oxo-N-prop-2-enyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide
SMILESC=CCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCN(Cc1ccccc1)CC3
InChIInChI=1S/C23H24N4O2/c1-2-11-24-22(28)18-8-9-19-20(15-18)25-21-10-12-26(13-14-27(21)23(19)29)16-17-6-4-3-5-7-17/h2-9,15H,1,10-14,16H2,(H,24,28)
InChIKeyNPRFBTDYOCMBDL-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.37
Rot. Bonds5

About 3-benzyl-11-oxo-N-prop-2-enyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide

3-benzyl-11-oxo-N-prop-2-enyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide (PubChem CID 95802009) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-benzyl-11-oxo-N-prop-2-enyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide.

Molecular Properties

Compound Name3-benzyl-11-oxo-N-prop-2-enyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide
PubChem CID95802009
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name3-benzyl-11-oxo-N-prop-2-enyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide
SMILESC=CCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCN(Cc1ccccc1)CC3
InChIInChI=1S/C23H24N4O2/c1-2-11-24-22(28)18-8-9-19-20(15-18)25-21-10-12-26(13-14-27(21)23(19)29)16-17-6-4-3-5-7-17/h2-9,15H,1,10-14,16H2,(H,24,28)
InChIKeyNPRFBTDYOCMBDL-UHFFFAOYSA-N
XLogP2.37
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-benzyl-11-oxo-N-prop-2-enyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide 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

3-benzyl-N-cyclopentyl-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide
CID 92574896
3-benzyl-N-ethyl-N-(2-hydroxyethyl)-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide
CID 92591062
N-benzyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039
12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 92599832
N-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 9490294
3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 58574781
N-[(3-chlorophenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9096007
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550997
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
12-oxo-N-(4-phenylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7598609
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8735266

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-11-oxo-N-prop-2-enyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide?
The IUPAC name of 3-benzyl-11-oxo-N-prop-2-enyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide (CID 95802009) is 3-benzyl-11-oxo-N-prop-2-enyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide.
What is the SMILES notation for 3-benzyl-11-oxo-N-prop-2-enyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide?
The canonical SMILES for 3-benzyl-11-oxo-N-prop-2-enyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide is C=CCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCN(Cc1ccccc1)CC3.
What is the InChIKey of 3-benzyl-11-oxo-N-prop-2-enyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide?
The InChIKey is NPRFBTDYOCMBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-2-11-24-22(28)18-8-9-19-20(15-18)25-21-10-12-26(13-14-27(21)23(19)29)16-17-6-4-3-5-7-17/h2-9,15H,1,10-14,16H2,(H,24,28).
What are the key properties of 3-benzyl-11-oxo-N-prop-2-enyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide?
3-benzyl-11-oxo-N-prop-2-enyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-11-oxo-N-prop-2-enyl-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide is sourced from PubChem (CID 95802009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).