7-bromo-5-(2-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-1,3-dihydro-1,4-benzodiazepin-2-one

C26H24BrClN4O — CID 600077

IUPAC7-bromo-5-(2-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1cccc(N2CCN(C3N=C(c4ccccc4Cl)c4cc(Br)ccc4NC3=O)CC2)c1
InChIInChI=1S/C26H24BrClN4O/c1-17-5-4-6-19(15-17)31-11-13-32(14-12-31)25-26(33)29-23-10-9-18(27)16-21(23)24(30-25)20-7-2-3-8-22(20)28/h2-10,15-16,25H,11-14H2,1H3,(H,29,33)
InChIKeyVZINRIYTOBUTGG-UHFFFAOYSA-N
MW523.86 g/mol
LogP5.35
Rot. Bonds3

About 7-bromo-5-(2-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-1,3-dihydro-1,4-benzodiazepin-2-one

7-bromo-5-(2-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 600077) has the molecular formula C26H24BrClN4O and a molecular weight of 523.86 g/mol. Its IUPAC name is 7-bromo-5-(2-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(2-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID600077
Molecular FormulaC26H24BrClN4O
Molecular Weight523.86 g/mol
Exact Mass522.08
IUPAC Name7-bromo-5-(2-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1cccc(N2CCN(C3N=C(c4ccccc4Cl)c4cc(Br)ccc4NC3=O)CC2)c1
InChIInChI=1S/C26H24BrClN4O/c1-17-5-4-6-19(15-17)31-11-13-32(14-12-31)25-26(33)29-23-10-9-18(27)16-21(23)24(30-25)20-7-2-3-8-22(20)28/h2-10,15-16,25H,11-14H2,1H3,(H,29,33)
InChIKeyVZINRIYTOBUTGG-UHFFFAOYSA-N
XLogP5.35
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.86
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
CID 630731
N-[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 6423267
5-(2-chlorophenyl)-3,7-dimethyl-2-methylidene-1,3-dihydro-1,4-benzodiazepine
CID 143870470
5-(2-chlorophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332589
potassium;7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;hydride
CID 175366173
3-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-enyl]-3,4-dihydro-1H-quinolin-2-one
CID 70510730
7-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 25232475
7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane
CID 171509460
1-(2-chloro-4-methylphenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 32680669
1-(2,3-dichlorophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 27305897
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110391263
(3E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methylidene]-5-methyl-1H-indol-2-one
CID 113196627

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(2-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(2-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 600077) is 7-bromo-5-(2-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(2-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(2-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1cccc(N2CCN(C3N=C(c4ccccc4Cl)c4cc(Br)ccc4NC3=O)CC2)c1.
What is the InChIKey of 7-bromo-5-(2-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is VZINRIYTOBUTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN4O/c1-17-5-4-6-19(15-17)31-11-13-32(14-12-31)25-26(33)29-23-10-9-18(27)16-21(23)24(30-25)20-7-2-3-8-22(20)28/h2-10,15-16,25H,11-14H2,1H3,(H,29,33).
What are the key properties of 7-bromo-5-(2-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-1,3-dihydro-1,4-benzodiazepin-2-one?
7-bromo-5-(2-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 523.86 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(2-chlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 600077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).