(3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C18H15N3O2 — CID 51721884

IUPAC(3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@@H]1n1cnc2ccccc2c1=O
InChIInChI=1S/C18H15N3O2/c22-17-16(10-9-12-5-1-3-7-14(12)20-17)21-11-19-15-8-4-2-6-13(15)18(21)23/h1-8,11,16H,9-10H2,(H,20,22)/t16-/m0/s1
InChIKeyWVQAYBGHXJPIAY-INIZCTEOSA-N
MW305.34 g/mol
LogP2.52
Rot. Bonds1

About (3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 51721884) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is (3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID51721884
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name(3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@@H]1n1cnc2ccccc2c1=O
InChIInChI=1S/C18H15N3O2/c22-17-16(10-9-12-5-1-3-7-14(12)20-17)21-11-19-15-8-4-2-6-13(15)18(21)23/h1-8,11,16H,9-10H2,(H,20,22)/t16-/m0/s1
InChIKeyWVQAYBGHXJPIAY-INIZCTEOSA-N
XLogP2.52
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

(3R)-3-(6-fluoro-4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 51720999
3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313864
3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314544
2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
CID 92977923
1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide
CID 103314511
3-cyclobutylquinazolin-4-one
CID 171781936
6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione
CID 11820613
3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one
CID 124510058
(3S)-3-(4-hydroxypiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124681414
3-pyrrolidin-2-ylquinazolin-4-one
CID 117263616
ethane;3-(6-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;molecular hydrogen
CID 171626775
3-(5-fluoro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 156837320

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 51721884) is (3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CC[C@@H]1n1cnc2ccccc2c1=O.
What is the InChIKey of (3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is WVQAYBGHXJPIAY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15N3O2/c22-17-16(10-9-12-5-1-3-7-14(12)20-17)21-11-19-15-8-4-2-6-13(15)18(21)23/h1-8,11,16H,9-10H2,(H,20,22)/t16-/m0/s1.
What are the key properties of (3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 305.34 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 51721884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).