methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate

C19H14F4N2O3 — CID 54545105

IUPACmethyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)CN=C(c2ccccc2F)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H14F4N2O3/c1-28-17(27)10-25-15-7-6-11(19(21,22)23)8-13(15)18(24-9-16(25)26)12-4-2-3-5-14(12)20/h2-8H,9-10H2,1H3
InChIKeyZFZBZBUFPLXRDY-UHFFFAOYSA-N
MW394.32 g/mol
LogP3.20
Rot. Bonds3

About methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate

methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate (PubChem CID 54545105) has the molecular formula C19H14F4N2O3 and a molecular weight of 394.32 g/mol. Its IUPAC name is methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate
PubChem CID54545105
Molecular FormulaC19H14F4N2O3
Molecular Weight394.32 g/mol
Exact Mass394.09
IUPAC Namemethyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)CN=C(c2ccccc2F)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H14F4N2O3/c1-28-17(27)10-25-15-7-6-11(19(21,22)23)8-13(15)18(24-9-16(25)26)12-4-2-3-5-14(12)20/h2-8H,9-10H2,1H3
InChIKeyZFZBZBUFPLXRDY-UHFFFAOYSA-N
XLogP3.20
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate with MolForge

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Related Compounds

7-chloro-1-(2-(18F)fluoro-2,2-difluoroethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 10317038
2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide
CID 3637319
4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid
CID 21024978
1-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]ethyl]-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 71316795
2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 3712160
1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea
CID 3058269
7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
CID 13988
3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid
CID 161129268
acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate
CID 156828467
2-(2-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 172648591
1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione
CID 107507833
1-[2-(4-methoxyphenyl)-2-oxoethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 19432598

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate?
The IUPAC name of methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate (CID 54545105) is methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate is COC(=O)CN1C(=O)CN=C(c2ccccc2F)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate?
The InChIKey is ZFZBZBUFPLXRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N2O3/c1-28-17(27)10-25-15-7-6-11(19(21,22)23)8-13(15)18(24-9-16(25)26)12-4-2-3-5-14(12)20/h2-8H,9-10H2,1H3.
What are the key properties of methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate?
methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate has a molecular weight of 394.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate is sourced from PubChem (CID 54545105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).