1-benzo[b][1]benzazepin-11-yl-3-chloropropan-1-one

C17H14ClNO — CID 3155197

IUPAC1-benzo[b][1]benzazepin-11-yl-3-chloropropan-1-one
SMILESO=C(CCCl)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C17H14ClNO/c18-12-11-17(20)19-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)19/h1-10H,11-12H2
InChIKeyJZNQVXSSQUEJEP-UHFFFAOYSA-N
MW283.76 g/mol
LogP4.46
Rot. Bonds2

About 1-benzo[b][1]benzazepin-11-yl-3-chloropropan-1-one

1-benzo[b][1]benzazepin-11-yl-3-chloropropan-1-one (PubChem CID 3155197) has the molecular formula C17H14ClNO and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-benzo[b][1]benzazepin-11-yl-3-chloropropan-1-one.

Molecular Properties

Compound Name1-benzo[b][1]benzazepin-11-yl-3-chloropropan-1-one
PubChem CID3155197
Molecular FormulaC17H14ClNO
Molecular Weight283.76 g/mol
Exact Mass283.08
IUPAC Name1-benzo[b][1]benzazepin-11-yl-3-chloropropan-1-one
SMILESO=C(CCCl)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C17H14ClNO/c18-12-11-17(20)19-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)19/h1-10H,11-12H2
InChIKeyJZNQVXSSQUEJEP-UHFFFAOYSA-N
XLogP4.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzo[b][1]benzazepin-11-yl-3-chloropropan-1-one?
The IUPAC name of 1-benzo[b][1]benzazepin-11-yl-3-chloropropan-1-one (CID 3155197) is 1-benzo[b][1]benzazepin-11-yl-3-chloropropan-1-one.
What is the SMILES notation for 1-benzo[b][1]benzazepin-11-yl-3-chloropropan-1-one?
The canonical SMILES for 1-benzo[b][1]benzazepin-11-yl-3-chloropropan-1-one is O=C(CCCl)N1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of 1-benzo[b][1]benzazepin-11-yl-3-chloropropan-1-one?
The InChIKey is JZNQVXSSQUEJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO/c18-12-11-17(20)19-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)19/h1-10H,11-12H2.
What are the key properties of 1-benzo[b][1]benzazepin-11-yl-3-chloropropan-1-one?
1-benzo[b][1]benzazepin-11-yl-3-chloropropan-1-one has a molecular weight of 283.76 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[b][1]benzazepin-11-yl-3-chloropropan-1-one is sourced from PubChem (CID 3155197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).