8-chloro-3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-3,5-dihydro-2-benzazepin-4-one

C27H26ClNO2 — CID 157336464

IUPAC8-chloro-3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-3,5-dihydro-2-benzazepin-4-one
SMILESCCc1ccc(CC2N=C(c3ccc(O)cc3)c3cc(Cl)ccc3CC2=O)cc1CC
InChIInChI=1S/C27H26ClNO2/c1-3-18-6-5-17(13-19(18)4-2)14-25-26(31)15-21-7-10-22(28)16-24(21)27(29-25)20-8-11-23(30)12-9-20/h5-13,16,25,30H,3-4,14-15H2,1-2H3
InChIKeyDENJCSRPKTYAFF-UHFFFAOYSA-N
MW431.96 g/mol
LogP5.74
Rot. Bonds5

About 8-chloro-3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-3,5-dihydro-2-benzazepin-4-one

8-chloro-3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-3,5-dihydro-2-benzazepin-4-one (PubChem CID 157336464) has the molecular formula C27H26ClNO2 and a molecular weight of 431.96 g/mol. Its IUPAC name is 8-chloro-3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name8-chloro-3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-3,5-dihydro-2-benzazepin-4-one
PubChem CID157336464
Molecular FormulaC27H26ClNO2
Molecular Weight431.96 g/mol
Exact Mass431.17
IUPAC Name8-chloro-3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-3,5-dihydro-2-benzazepin-4-one
SMILESCCc1ccc(CC2N=C(c3ccc(O)cc3)c3cc(Cl)ccc3CC2=O)cc1CC
InChIInChI=1S/C27H26ClNO2/c1-3-18-6-5-17(13-19(18)4-2)14-25-26(31)15-21-7-10-22(28)16-24(21)27(29-25)20-8-11-23(30)12-9-20/h5-13,16,25,30H,3-4,14-15H2,1-2H3
InChIKeyDENJCSRPKTYAFF-UHFFFAOYSA-N
XLogP5.74
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.96
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-8-nitro-3,5-dihydro-2-benzazepin-4-one
CID 158830761
8-chloro-3-[(2-chloro-4-fluorophenyl)methyl]-1-(4-hydroxy-3-methylphenyl)-3,5-dihydro-2-benzazepin-4-one
CID 159555824
7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 66741483
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 135869708
(3R)-8-chloro-3-methyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 157156867
1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea
CID 24878084
7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 135871372
3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane
CID 158855296
N-[4-[8-chloro-3-[(3,4-diethylphenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide
CID 24878324
8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one
CID 161429596
(3S)-8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-(3-methoxypropylamino)-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one
CID 158151638
3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid
CID 135497355

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of 8-chloro-3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-3,5-dihydro-2-benzazepin-4-one (CID 157336464) is 8-chloro-3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for 8-chloro-3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for 8-chloro-3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-3,5-dihydro-2-benzazepin-4-one is CCc1ccc(CC2N=C(c3ccc(O)cc3)c3cc(Cl)ccc3CC2=O)cc1CC.
What is the InChIKey of 8-chloro-3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is DENJCSRPKTYAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO2/c1-3-18-6-5-17(13-19(18)4-2)14-25-26(31)15-21-7-10-22(28)16-24(21)27(29-25)20-8-11-23(30)12-9-20/h5-13,16,25,30H,3-4,14-15H2,1-2H3.
What are the key properties of 8-chloro-3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-3,5-dihydro-2-benzazepin-4-one?
8-chloro-3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 431.96 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(3,4-diethylphenyl)methyl]-1-(4-hydroxyphenyl)-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 157336464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).