(3S)-3-azido-8-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H14N4O — CID 129405726

IUPAC(3S)-3-azido-8-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILES[N-]=[N+]=N[C@H]1CCc2ccc(-c3ccccc3)cc2NC1=O
InChIInChI=1S/C16H14N4O/c17-20-19-14-9-8-12-6-7-13(10-15(12)18-16(14)21)11-4-2-1-3-5-11/h1-7,10,14H,8-9H2,(H,18,21)/t14-/m0/s1
InChIKeyAPTDBLPBNWDCAV-AWEZNQCLSA-N
MW278.31 g/mol
LogP3.92
Rot. Bonds2

About (3S)-3-azido-8-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3S)-3-azido-8-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 129405726) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is (3S)-3-azido-8-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-3-azido-8-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID129405726
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name(3S)-3-azido-8-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILES[N-]=[N+]=N[C@H]1CCc2ccc(-c3ccccc3)cc2NC1=O
InChIInChI=1S/C16H14N4O/c17-20-19-14-9-8-12-6-7-13(10-15(12)18-16(14)21)11-4-2-1-3-5-11/h1-7,10,14H,8-9H2,(H,18,21)/t14-/m0/s1
InChIKeyAPTDBLPBNWDCAV-AWEZNQCLSA-N
XLogP3.92
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3S)-3-azido-8-phenyl-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

6-phenyl-1,3-dihydroindol-2-one
CID 10536384
7-phenyl-3,4-dihydro-1H-quinazolin-2-one
CID 139015043
(6-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanol
CID 118352720
1-azido-2,3-dihydro-1H-indene-5-carbaldehyde
CID 56947687
(1R)-1-azido-6-methoxy-2,3-dihydro-1H-indene
CID 91360016
8-(4-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 57076404
6-(4-hydroxyphenyl)-1,3-dihydroindol-2-one
CID 68878128
5-phenyl-2,3-dihydro-1H-isoindole
CID 19691969
7-phenyl-1,2,3,4-tetrahydronaphthalen-2-ol
CID 177245462
3,3-dimethyl-5-phenyl-1H-indol-2-one
CID 79018952
6-(3,5-dimethoxyphenyl)-1,3-dihydroindol-2-one
CID 146673871
6'-phenylspiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one
CID 91601711

Frequently Asked Questions

What is the IUPAC name of (3S)-3-azido-8-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S)-3-azido-8-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 129405726) is (3S)-3-azido-8-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S)-3-azido-8-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S)-3-azido-8-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is [N-]=[N+]=N[C@H]1CCc2ccc(-c3ccccc3)cc2NC1=O.
What is the InChIKey of (3S)-3-azido-8-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is APTDBLPBNWDCAV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14N4O/c17-20-19-14-9-8-12-6-7-13(10-15(12)18-16(14)21)11-4-2-1-3-5-11/h1-7,10,14H,8-9H2,(H,18,21)/t14-/m0/s1.
What are the key properties of (3S)-3-azido-8-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S)-3-azido-8-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 278.31 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-azido-8-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 129405726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).