(3S)-2,3-dichloro-3-phenyl-4,5-dihydro-1-benzazepine

C16H13Cl2N — CID 129404892

IUPAC(3S)-2,3-dichloro-3-phenyl-4,5-dihydro-1-benzazepine
SMILESClC1=Nc2ccccc2CC[C@]1(Cl)c1ccccc1
InChIInChI=1S/C16H13Cl2N/c17-15-16(18,13-7-2-1-3-8-13)11-10-12-6-4-5-9-14(12)19-15/h1-9H,10-11H2/t16-/m0/s1
InChIKeyDANRAPWNYQBERX-INIZCTEOSA-N
MW290.19 g/mol
LogP5.04
Rot. Bonds1

About (3S)-2,3-dichloro-3-phenyl-4,5-dihydro-1-benzazepine

(3S)-2,3-dichloro-3-phenyl-4,5-dihydro-1-benzazepine (PubChem CID 129404892) has the molecular formula C16H13Cl2N and a molecular weight of 290.19 g/mol. Its IUPAC name is (3S)-2,3-dichloro-3-phenyl-4,5-dihydro-1-benzazepine.

Molecular Properties

Compound Name(3S)-2,3-dichloro-3-phenyl-4,5-dihydro-1-benzazepine
PubChem CID129404892
Molecular FormulaC16H13Cl2N
Molecular Weight290.19 g/mol
Exact Mass289.04
IUPAC Name(3S)-2,3-dichloro-3-phenyl-4,5-dihydro-1-benzazepine
SMILESClC1=Nc2ccccc2CC[C@]1(Cl)c1ccccc1
InChIInChI=1S/C16H13Cl2N/c17-15-16(18,13-7-2-1-3-8-13)11-10-12-6-4-5-9-14(12)19-15/h1-9H,10-11H2/t16-/m0/s1
InChIKeyDANRAPWNYQBERX-INIZCTEOSA-N
XLogP5.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.19
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,3-dichloro-3-phenyl-4,5-dihydro-1-benzazepine?
The IUPAC name of (3S)-2,3-dichloro-3-phenyl-4,5-dihydro-1-benzazepine (CID 129404892) is (3S)-2,3-dichloro-3-phenyl-4,5-dihydro-1-benzazepine.
What is the SMILES notation for (3S)-2,3-dichloro-3-phenyl-4,5-dihydro-1-benzazepine?
The canonical SMILES for (3S)-2,3-dichloro-3-phenyl-4,5-dihydro-1-benzazepine is ClC1=Nc2ccccc2CC[C@]1(Cl)c1ccccc1.
What is the InChIKey of (3S)-2,3-dichloro-3-phenyl-4,5-dihydro-1-benzazepine?
The InChIKey is DANRAPWNYQBERX-INIZCTEOSA-N. The full InChI is InChI=1S/C16H13Cl2N/c17-15-16(18,13-7-2-1-3-8-13)11-10-12-6-4-5-9-14(12)19-15/h1-9H,10-11H2/t16-/m0/s1.
What are the key properties of (3S)-2,3-dichloro-3-phenyl-4,5-dihydro-1-benzazepine?
(3S)-2,3-dichloro-3-phenyl-4,5-dihydro-1-benzazepine has a molecular weight of 290.19 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3-dichloro-3-phenyl-4,5-dihydro-1-benzazepine is sourced from PubChem (CID 129404892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).