3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C21H22N4O2 — CID 137252351

IUPAC3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C1CCc2ccccc2NC1=O
InChIInChI=1S/C21H22N4O2/c1-2-25(13-19-22-17-10-6-4-8-15(17)20(26)24-19)18-12-11-14-7-3-5-9-16(14)23-21(18)27/h3-10,18H,2,11-13H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyFMXQOXWHLJONAM-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.70
Rot. Bonds4

About 3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 137252351) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID137252351
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C1CCc2ccccc2NC1=O
InChIInChI=1S/C21H22N4O2/c1-2-25(13-19-22-17-10-6-4-8-15(17)20(26)24-19)18-12-11-14-7-3-5-9-16(14)23-21(18)27/h3-10,18H,2,11-13H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyFMXQOXWHLJONAM-UHFFFAOYSA-N
XLogP2.70
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-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

Related Compounds

2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135914752
2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-3H-quinazolin-4-one
CID 135718756
(3S)-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 136781967
(3R)-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 136781968
3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide
CID 135949301
N-ethyl-2-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 135729781
2-[[cycloheptyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135850085
(2R)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 135702776
2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135799564
2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-3H-quinazolin-4-one
CID 135570401
N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137296710
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135512157

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 137252351) is 3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CCN(Cc1nc2ccccc2c(=O)[nH]1)C1CCc2ccccc2NC1=O.
What is the InChIKey of 3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is FMXQOXWHLJONAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-25(13-19-22-17-10-6-4-8-15(17)20(26)24-19)18-12-11-14-7-3-5-9-16(14)23-21(18)27/h3-10,18H,2,11-13H2,1H3,(H,23,27)(H,22,24,26).
What are the key properties of 3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 362.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 137252351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).