7-bromo-1-methyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzodiazepin-2-one

C17H14BrF3N2O — CID 110172629

IUPAC7-bromo-1-methyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCN1C(=O)CCN(c2ccccc2C(F)(F)F)c2cc(Br)ccc21
InChIInChI=1S/C17H14BrF3N2O/c1-22-14-7-6-11(18)10-15(14)23(9-8-16(22)24)13-5-3-2-4-12(13)17(19,20)21/h2-7,10H,8-9H2,1H3
InChIKeyLBUATLRBFGBQEE-UHFFFAOYSA-N
MW399.21 g/mol
LogP4.97
Rot. Bonds1

About 7-bromo-1-methyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzodiazepin-2-one

7-bromo-1-methyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzodiazepin-2-one (PubChem CID 110172629) has the molecular formula C17H14BrF3N2O and a molecular weight of 399.21 g/mol. Its IUPAC name is 7-bromo-1-methyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-1-methyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzodiazepin-2-one
PubChem CID110172629
Molecular FormulaC17H14BrF3N2O
Molecular Weight399.21 g/mol
Exact Mass398.02
IUPAC Name7-bromo-1-methyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCN1C(=O)CCN(c2ccccc2C(F)(F)F)c2cc(Br)ccc21
InChIInChI=1S/C17H14BrF3N2O/c1-22-14-7-6-11(18)10-15(14)23(9-8-16(22)24)13-5-3-2-4-12(13)17(19,20)21/h2-7,10H,8-9H2,1H3
InChIKeyLBUATLRBFGBQEE-UHFFFAOYSA-N
XLogP4.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64963684
3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84646211
1-[2-(trifluoromethyl)phenyl]piperidine-2,3-dione
CID 117013796
2,6-bis[2-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 130470114
1-methyl-4-(trifluoromethyl)-3H-indol-2-one
CID 57380795
1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione
CID 64955519
(3R)-3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 97300292
1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 84645410
1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 115370963
sodium;1-(2-tert-butylphenyl)azetidin-2-one;2-methylpropan-2-olate
CID 69044513
5-(3-fluorophenyl)-1-methyl-7-nitro-3,4-dihydro-1,5-benzodiazepin-2-one
CID 110172622
(3R)-1-[5-bromo-2-(trifluoromethyl)phenyl]-3-methylpiperazine
CID 107287003

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-methyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-bromo-1-methyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzodiazepin-2-one (CID 110172629) is 7-bromo-1-methyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-1-methyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-1-methyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzodiazepin-2-one is CN1C(=O)CCN(c2ccccc2C(F)(F)F)c2cc(Br)ccc21.
What is the InChIKey of 7-bromo-1-methyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is LBUATLRBFGBQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N2O/c1-22-14-7-6-11(18)10-15(14)23(9-8-16(22)24)13-5-3-2-4-12(13)17(19,20)21/h2-7,10H,8-9H2,1H3.
What are the key properties of 7-bromo-1-methyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzodiazepin-2-one?
7-bromo-1-methyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 399.21 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-methyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 110172629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).