(3E)-3-benzylidene-7-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one

C23H18N2O — CID 135800941

IUPAC(3E)-3-benzylidene-7-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)C(c1ccccc1)=N/C(=C/c1ccccc1)C(=O)N2
InChIInChI=1S/C23H18N2O/c1-16-12-13-20-19(14-16)22(18-10-6-3-7-11-18)24-21(23(26)25-20)15-17-8-4-2-5-9-17/h2-15H,1H3,(H,25,26)/b21-15+
InChIKeyFNWSLOLDVSVIEU-RCCKNPSSSA-N
MW338.41 g/mol
LogP4.83
Rot. Bonds2

About (3E)-3-benzylidene-7-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one

(3E)-3-benzylidene-7-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one (PubChem CID 135800941) has the molecular formula C23H18N2O and a molecular weight of 338.41 g/mol. Its IUPAC name is (3E)-3-benzylidene-7-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-7-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one
PubChem CID135800941
Molecular FormulaC23H18N2O
Molecular Weight338.41 g/mol
Exact Mass338.14
IUPAC Name(3E)-3-benzylidene-7-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)C(c1ccccc1)=N/C(=C/c1ccccc1)C(=O)N2
InChIInChI=1S/C23H18N2O/c1-16-12-13-20-19(14-16)22(18-10-6-3-7-11-18)24-21(23(26)25-20)15-17-8-4-2-5-9-17/h2-15H,1H3,(H,25,26)/b21-15+
InChIKeyFNWSLOLDVSVIEU-RCCKNPSSSA-N
XLogP4.83
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one
CID 135800958
(3Z)-3-benzylidene-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one
CID 135723783
3-benzylidene-6-methyl-1H-indol-2-one
CID 71248660
3-(azepan-1-ylmethylidene)-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one
CID 151179145
3-(dimethylamino)-7-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 5089261
(4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one
CID 137309259
(3E)-3-[(4-fluorophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 92958265
(5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one
CID 17463875
ethane;5-methyl-1H-indole-2,3-dione
CID 167465051
2-(2-benzylidenehydrazinyl)-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one
CID 135489854
(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-methylphenyl)-1H-imidazol-5-one
CID 135517616
(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979057

Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-7-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (3E)-3-benzylidene-7-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one (CID 135800941) is (3E)-3-benzylidene-7-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3E)-3-benzylidene-7-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3E)-3-benzylidene-7-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)C(c1ccccc1)=N/C(=C/c1ccccc1)C(=O)N2.
What is the InChIKey of (3E)-3-benzylidene-7-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one?
The InChIKey is FNWSLOLDVSVIEU-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H18N2O/c1-16-12-13-20-19(14-16)22(18-10-6-3-7-11-18)24-21(23(26)25-20)15-17-8-4-2-5-9-17/h2-15H,1H3,(H,25,26)/b21-15+.
What are the key properties of (3E)-3-benzylidene-7-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one?
(3E)-3-benzylidene-7-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one has a molecular weight of 338.41 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-7-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 135800941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).