7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one

C26H25ClN2O2 — CID 145480512

IUPAC7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC(C)c1ccccc1CCC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C26H25ClN2O2/c1-16(2)21-6-4-3-5-17(21)9-13-24-26(31)29-23-14-10-19(27)15-22(23)25(28-24)18-7-11-20(30)12-8-18/h3-8,10-12,14-16,24,30H,9,13H2,1-2H3,(H,29,31)
InChIKeyIOFRYKWLXBRLHC-UHFFFAOYSA-N
MW432.95 g/mol
LogP5.96
Rot. Bonds5

About 7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one

7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 145480512) has the molecular formula C26H25ClN2O2 and a molecular weight of 432.95 g/mol. Its IUPAC name is 7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID145480512
Molecular FormulaC26H25ClN2O2
Molecular Weight432.95 g/mol
Exact Mass432.16
IUPAC Name7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC(C)c1ccccc1CCC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C26H25ClN2O2/c1-16(2)21-6-4-3-5-17(21)9-13-24-26(31)29-23-14-10-19(27)15-22(23)25(28-24)18-7-11-20(30)12-8-18/h3-8,10-12,14-16,24,30H,9,13H2,1-2H3,(H,29,31)
InChIKeyIOFRYKWLXBRLHC-UHFFFAOYSA-N
XLogP5.96
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane
CID 158855296
7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 135871372
3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane
CID 160604190
1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-tert-butylurea;1-[4-[3-[2-(2-bromophenyl)ethyl]-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-propan-2-ylurea
CID 145475805
7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475788
7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15556523
1-tert-butyl-3-[4-[7-chloro-2-oxo-3-(2-phenylethyl)-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane
CID 145475875
[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate
CID 10871620
(3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 139414077
3-benzyl-7-chloro-5-(2-hydroxy-2,3-dihydro-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475835
7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;molecular hydrogen
CID 159104531
7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 68557374

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 145480512) is 7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one is CC(C)c1ccccc1CCC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of 7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is IOFRYKWLXBRLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2/c1-16(2)21-6-4-3-5-17(21)9-13-24-26(31)29-23-14-10-19(27)15-22(23)25(28-24)18-7-11-20(30)12-8-18/h3-8,10-12,14-16,24,30H,9,13H2,1-2H3,(H,29,31).
What are the key properties of 7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one?
7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 432.95 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 145480512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).