3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane

C26H27ClN2O2 — CID 158855296

IUPAC3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane
SMILESCC(C)C.O=C1Nc2ccc(Cl)cc2C(c2ccc(O)cc2)=NC1Cc1ccccc1
InChIInChI=1S/C22H17ClN2O2.C4H10/c23-16-8-11-19-18(13-16)21(15-6-9-17(26)10-7-15)24-20(22(27)25-19)12-14-4-2-1-3-5-14;1-4(2)3/h1-11,13,20,26H,12H2,(H,25,27);4H,1-3H3
InChIKeyIZYXPSNZKLIPIG-UHFFFAOYSA-N
MW434.97 g/mol
LogP6.11
Rot. Bonds3

About 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane

3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane (PubChem CID 158855296) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane.

Molecular Properties

Compound Name3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane
PubChem CID158855296
Molecular FormulaC26H27ClN2O2
Molecular Weight434.97 g/mol
Exact Mass434.18
IUPAC Name3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane
SMILESCC(C)C.O=C1Nc2ccc(Cl)cc2C(c2ccc(O)cc2)=NC1Cc1ccccc1
InChIInChI=1S/C22H17ClN2O2.C4H10/c23-16-8-11-19-18(13-16)21(15-6-9-17(26)10-7-15)24-20(22(27)25-19)12-14-4-2-1-3-5-14;1-4(2)3/h1-11,13,20,26H,12H2,(H,25,27);4H,1-3H3
InChIKeyIZYXPSNZKLIPIG-UHFFFAOYSA-N
XLogP6.11
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-7-chloro-5-(2-hydroxy-2,3-dihydro-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475835
3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139413985
7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 135871372
7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145480512
7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475879
N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-4-(dimethylamino)butanamide;ethane
CID 123819680
7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475788
[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate
CID 10871620
bis(3-benzyl-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one);N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-3,3-dimethylbutanamide;N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-3-methylbutanamide;ethane
CID 159045758
7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15556523
(3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 139414077
3-benzyl-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414162

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane?
The IUPAC name of 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane (CID 158855296) is 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane.
What is the SMILES notation for 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane?
The canonical SMILES for 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane is CC(C)C.O=C1Nc2ccc(Cl)cc2C(c2ccc(O)cc2)=NC1Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane?
The InChIKey is IZYXPSNZKLIPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2.C4H10/c23-16-8-11-19-18(13-16)21(15-6-9-17(26)10-7-15)24-20(22(27)25-19)12-14-4-2-1-3-5-14;1-4(2)3/h1-11,13,20,26H,12H2,(H,25,27);4H,1-3H3.
What are the key properties of 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane?
3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane has a molecular weight of 434.97 g/mol, XLogP of 6.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane is sourced from PubChem (CID 158855296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).