7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one

C24H18ClF3N2O3 — CID 135428025

IUPAC7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Cc2ccc(OC(F)(F)F)cc2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C24H18ClF3N2O3/c1-30-21-11-6-16(25)13-19(21)22(15-4-7-17(31)8-5-15)29-20(23(30)32)12-14-2-9-18(10-3-14)33-24(26,27)28/h2-11,13,20,31H,12H2,1H3
InChIKeySFNOJDFMSQULNC-UHFFFAOYSA-N
MW474.87 g/mol
LogP5.37
Rot. Bonds4

About 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one

7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 135428025) has the molecular formula C24H18ClF3N2O3 and a molecular weight of 474.87 g/mol. Its IUPAC name is 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one
PubChem CID135428025
Molecular FormulaC24H18ClF3N2O3
Molecular Weight474.87 g/mol
Exact Mass474.10
IUPAC Name7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Cc2ccc(OC(F)(F)F)cc2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C24H18ClF3N2O3/c1-30-21-11-6-16(25)13-19(21)22(15-4-7-17(31)8-5-15)29-20(23(30)32)12-14-2-9-18(10-3-14)33-24(26,27)28/h2-11,13,20,31H,12H2,1H3
InChIKeySFNOJDFMSQULNC-UHFFFAOYSA-N
XLogP5.37
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.87
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

Bz-423
CID 644335
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-1-(2-phenoxyethyl)-5-phenyl-
CID 213946
N-(2-(7-chloro-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-4(5H)-yl)-2-oxoethyl)-3-(4-methoxyphenyl)propanamide
CID 44578913
2-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
CID 70689410
2-[3-[1-[(4-chlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
CID 70693611
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 135466567
7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 135520159
7-chloro-3-[(3,4-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 135525569
3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 135525579
7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 135539064
4'-Hydroxydiazepam
CID 161216
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-1-(3-phenoxypropyl)-5-phenyl-
CID 213947

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one (CID 135428025) is 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(Cc2ccc(OC(F)(F)F)cc2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is SFNOJDFMSQULNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O3/c1-30-21-11-6-16(25)13-19(21)22(15-4-7-17(31)8-5-15)29-20(23(30)32)12-14-2-9-18(10-3-14)33-24(26,27)28/h2-11,13,20,31H,12H2,1H3.
What are the key properties of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 474.87 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 135428025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).