3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

C16H11F3N2O — CID 23332661

IUPAC3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(F)N=C(c2ccccc2F)c2cc(F)ccc21
InChIInChI=1S/C16H11F3N2O/c1-21-13-7-6-9(17)8-11(13)14(20-15(19)16(21)22)10-4-2-3-5-12(10)18/h2-8,15H,1H3
InChIKeyOMZRXZJNFCNSOQ-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.07
Rot. Bonds1

About 3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 23332661) has the molecular formula C16H11F3N2O and a molecular weight of 304.27 g/mol. Its IUPAC name is 3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID23332661
Molecular FormulaC16H11F3N2O
Molecular Weight304.27 g/mol
Exact Mass304.08
IUPAC Name3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(F)N=C(c2ccccc2F)c2cc(F)ccc21
InChIInChI=1S/C16H11F3N2O/c1-21-13-7-6-9(17)8-11(13)14(20-15(19)16(21)22)10-4-2-3-5-12(10)18/h2-8,15H,1H3
InChIKeyOMZRXZJNFCNSOQ-UHFFFAOYSA-N
XLogP3.07
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one
CID 23332697
3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 22312322
7-fluoro-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one
CID 13450652
3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 22135256
5-[[(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 67871625
(3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one
CID 54545945
7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide
CID 142255231
3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 19081210
N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 54151971
7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one
CID 172771724
N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide
CID 22984151
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 59713797

Frequently Asked Questions

What is the IUPAC name of 3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 23332661) is 3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(F)N=C(c2ccccc2F)c2cc(F)ccc21.
What is the InChIKey of 3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is OMZRXZJNFCNSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O/c1-21-13-7-6-9(17)8-11(13)14(20-15(19)16(21)22)10-4-2-3-5-12(10)18/h2-8,15H,1H3.
What are the key properties of 3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 304.27 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23332661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).