7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

C25H23ClN2O — CID 145475879

IUPAC7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCc1cccc(CC2N=C(c3ccc(C)cc3)c3cc(Cl)ccc3NC2=O)c1
InChIInChI=1S/C25H23ClN2O/c1-3-17-5-4-6-18(13-17)14-23-25(29)28-22-12-11-20(26)15-21(22)24(27-23)19-9-7-16(2)8-10-19/h4-13,15,23H,3,14H2,1-2H3,(H,28,29)
InChIKeyFEHJMTRETGRADW-UHFFFAOYSA-N
MW402.93 g/mol
LogP5.61
Rot. Bonds4

About 7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 145475879) has the molecular formula C25H23ClN2O and a molecular weight of 402.93 g/mol. Its IUPAC name is 7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID145475879
Molecular FormulaC25H23ClN2O
Molecular Weight402.93 g/mol
Exact Mass402.15
IUPAC Name7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCc1cccc(CC2N=C(c3ccc(C)cc3)c3cc(Cl)ccc3NC2=O)c1
InChIInChI=1S/C25H23ClN2O/c1-3-17-5-4-6-18(13-17)14-23-25(29)28-22-12-11-20(26)15-21(22)24(27-23)19-9-7-16(2)8-10-19/h4-13,15,23H,3,14H2,1-2H3,(H,28,29)
InChIKeyFEHJMTRETGRADW-UHFFFAOYSA-N
XLogP5.61
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475788
7-chloro-3-[(3-ethylphenyl)methyl]-1-methyl-5-(4-methylphenyl)-3H-1,4-benzodiazepin-2-one
CID 145475789
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-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
1-[4-[7-chloro-3-[(3,4-diethylphenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-3-pyridin-3-ylurea
CID 24878084
7-chloro-3-[(4-chlorophenyl)methyl]-5-(1-ethyl-2-oxo-3H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 75600394
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-3-[(4-cyclopropylphenyl)methyl]-5-(3-methyl-2-oxo-1,3-dihydroindol-6-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 51030981
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 145475879) is 7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is CCc1cccc(CC2N=C(c3ccc(C)cc3)c3cc(Cl)ccc3NC2=O)c1.
What is the InChIKey of 7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is FEHJMTRETGRADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O/c1-3-17-5-4-6-18(13-17)14-23-25(29)28-22-12-11-20(26)15-21(22)24(27-23)19-9-7-16(2)8-10-19/h4-13,15,23H,3,14H2,1-2H3,(H,28,29).
What are the key properties of 7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 402.93 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(3-ethylphenyl)methyl]-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 145475879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).