3-chloro-1-phenyl-4,5-dihydro-3H-1-benzazepin-2-one

C16H14ClNO — CID 19920996

IUPAC3-chloro-1-phenyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1C(Cl)CCc2ccccc2N1c1ccccc1
InChIInChI=1S/C16H14ClNO/c17-14-11-10-12-6-4-5-9-15(12)18(16(14)19)13-7-2-1-3-8-13/h1-9,14H,10-11H2
InChIKeyWNVUSAQOVZSAKQ-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.90
Rot. Bonds1

About 3-chloro-1-phenyl-4,5-dihydro-3H-1-benzazepin-2-one

3-chloro-1-phenyl-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 19920996) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-chloro-1-phenyl-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name3-chloro-1-phenyl-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID19920996
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name3-chloro-1-phenyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1C(Cl)CCc2ccccc2N1c1ccccc1
InChIInChI=1S/C16H14ClNO/c17-14-11-10-12-6-4-5-9-15(12)18(16(14)19)13-7-2-1-3-8-13/h1-9,14H,10-11H2
InChIKeyWNVUSAQOVZSAKQ-UHFFFAOYSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-phenyl-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 3-chloro-1-phenyl-4,5-dihydro-3H-1-benzazepin-2-one (CID 19920996) is 3-chloro-1-phenyl-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 3-chloro-1-phenyl-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 3-chloro-1-phenyl-4,5-dihydro-3H-1-benzazepin-2-one is O=C1C(Cl)CCc2ccccc2N1c1ccccc1.
What is the InChIKey of 3-chloro-1-phenyl-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is WNVUSAQOVZSAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c17-14-11-10-12-6-4-5-9-15(12)18(16(14)19)13-7-2-1-3-8-13/h1-9,14H,10-11H2.
What are the key properties of 3-chloro-1-phenyl-4,5-dihydro-3H-1-benzazepin-2-one?
3-chloro-1-phenyl-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 271.75 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-phenyl-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 19920996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).