2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one

C19H18ClNO3 — CID 147678935

IUPAC2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one
SMILESO=C1Cc2ccc(C(=O)CO)cc2CN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H18ClNO3/c20-17-5-1-13(2-6-17)9-21-10-16-7-15(19(24)12-22)4-3-14(16)8-18(23)11-21/h1-7,22H,8-12H2
InChIKeyGOSIXVZRQWKZKN-UHFFFAOYSA-N
MW343.81 g/mol
LogP2.64
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one

2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one (PubChem CID 147678935) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one
PubChem CID147678935
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one
SMILESO=C1Cc2ccc(C(=O)CO)cc2CN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H18ClNO3/c20-17-5-1-13(2-6-17)9-21-10-16-7-15(19(24)12-22)4-3-14(16)8-18(23)11-21/h1-7,22H,8-12H2
InChIKeyGOSIXVZRQWKZKN-UHFFFAOYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one (CID 147678935) is 2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one is O=C1Cc2ccc(C(=O)CO)cc2CN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one?
The InChIKey is GOSIXVZRQWKZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c20-17-5-1-13(2-6-17)9-21-10-16-7-15(19(24)12-22)4-3-14(16)8-18(23)11-21/h1-7,22H,8-12H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one?
2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one has a molecular weight of 343.81 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one is sourced from PubChem (CID 147678935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).