7-bromo-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one

C17H14BrFN2O — CID 171509448

IUPAC7-bromo-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one
SMILESCC1(C)N=C(c2ccccc2F)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C17H14BrFN2O/c1-17(2)16(22)20-14-8-7-10(18)9-12(14)15(21-17)11-5-3-4-6-13(11)19/h3-9H,1-2H3,(H,20,22)
InChIKeyUFAJVVADJMRENN-UHFFFAOYSA-N
MW361.21 g/mol
LogP4.16
Rot. Bonds1

About 7-bromo-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one

7-bromo-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one (PubChem CID 171509448) has the molecular formula C17H14BrFN2O and a molecular weight of 361.21 g/mol. Its IUPAC name is 7-bromo-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one
PubChem CID171509448
Molecular FormulaC17H14BrFN2O
Molecular Weight361.21 g/mol
Exact Mass360.03
IUPAC Name7-bromo-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one
SMILESCC1(C)N=C(c2ccccc2F)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C17H14BrFN2O/c1-17(2)16(22)20-14-8-7-10(18)9-12(14)15(21-17)11-5-3-4-6-13(11)19/h3-9H,1-2H3,(H,20,22)
InChIKeyUFAJVVADJMRENN-UHFFFAOYSA-N
XLogP4.16
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one (CID 171509448) is 7-bromo-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one is CC1(C)N=C(c2ccccc2F)c2cc(Br)ccc2NC1=O.
What is the InChIKey of 7-bromo-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one?
The InChIKey is UFAJVVADJMRENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O/c1-17(2)16(22)20-14-8-7-10(18)9-12(14)15(21-17)11-5-3-4-6-13(11)19/h3-9H,1-2H3,(H,20,22).
What are the key properties of 7-bromo-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one?
7-bromo-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one has a molecular weight of 361.21 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 171509448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).