8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one

C17H14ClNO2 — CID 104525367

IUPAC8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESO=C(c1ccc2c(c1)C(=O)NCCC2)c1ccccc1Cl
InChIInChI=1S/C17H14ClNO2/c18-15-6-2-1-5-13(15)16(20)12-8-7-11-4-3-9-19-17(21)14(11)10-12/h1-2,5-8,10H,3-4,9H2,(H,19,21)
InChIKeyRJQJZXFBFZBOIR-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.25
Rot. Bonds2

About 8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104525367) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104525367
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESO=C(c1ccc2c(c1)C(=O)NCCC2)c1ccccc1Cl
InChIInChI=1S/C17H14ClNO2/c18-15-6-2-1-5-13(15)16(20)12-8-7-11-4-3-9-19-17(21)14(11)10-12/h1-2,5-8,10H,3-4,9H2,(H,19,21)
InChIKeyRJQJZXFBFZBOIR-UHFFFAOYSA-N
XLogP3.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104525367) is 8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is O=C(c1ccc2c(c1)C(=O)NCCC2)c1ccccc1Cl.
What is the InChIKey of 8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is RJQJZXFBFZBOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c18-15-6-2-1-5-13(15)16(20)12-8-7-11-4-3-9-19-17(21)14(11)10-12/h1-2,5-8,10H,3-4,9H2,(H,19,21).
What are the key properties of 8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 299.76 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104525367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).