6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one

C16H11ClF2N2O — CID 162346324

IUPAC6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1Cl)C(c1c(F)cccc1F)=NCC(=O)N2
InChIInChI=1S/C16H11ClF2N2O/c1-8-5-6-11-14(15(8)17)16(20-7-12(22)21-11)13-9(18)3-2-4-10(13)19/h2-6H,7H2,1H3,(H,21,22)
InChIKeyTXNCOFLIWJWGRK-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.72
Rot. Bonds1

About 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one

6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 162346324) has the molecular formula C16H11ClF2N2O and a molecular weight of 320.73 g/mol. Its IUPAC name is 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID162346324
Molecular FormulaC16H11ClF2N2O
Molecular Weight320.73 g/mol
Exact Mass320.05
IUPAC Name6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1Cl)C(c1c(F)cccc1F)=NCC(=O)N2
InChIInChI=1S/C16H11ClF2N2O/c1-8-5-6-11-14(15(8)17)16(20-7-12(22)21-11)13-9(18)3-2-4-10(13)19/h2-6H,7H2,1H3,(H,21,22)
InChIKeyTXNCOFLIWJWGRK-UHFFFAOYSA-N
XLogP3.72
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 162346251
6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 162346313
6,7-dichloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 24788422
[6-chloro-5-(2,6-difluorophenyl)-7-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine
CID 162346287
5-(2-fluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 67474800
7-bromo-6-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine
CID 172737199
9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 138736880
7-acetyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23275854
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrochloride
CID 163994713
7-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 59966583
7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 12522161
6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine
CID 175585439

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 162346324) is 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1ccc2c(c1Cl)C(c1c(F)cccc1F)=NCC(=O)N2.
What is the InChIKey of 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is TXNCOFLIWJWGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N2O/c1-8-5-6-11-14(15(8)17)16(20-7-12(22)21-11)13-9(18)3-2-4-10(13)19/h2-6H,7H2,1H3,(H,21,22).
What are the key properties of 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 320.73 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 162346324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).