(3R)-7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

C17H14BrFN2O — CID 134831154

IUPAC(3R)-7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC[C@H]1N=C(c2ccccc2F)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C17H14BrFN2O/c1-2-14-17(22)21-15-8-7-10(18)9-12(15)16(20-14)11-5-3-4-6-13(11)19/h3-9,14H,2H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyAXOJDYZEJSYAJO-CQSZACIVSA-N
MW361.21 g/mol
LogP4.16
Rot. Bonds2

About (3R)-7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

(3R)-7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134831154) has the molecular formula C17H14BrFN2O and a molecular weight of 361.21 g/mol. Its IUPAC name is (3R)-7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134831154
Molecular FormulaC17H14BrFN2O
Molecular Weight361.21 g/mol
Exact Mass360.03
IUPAC Name(3R)-7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC[C@H]1N=C(c2ccccc2F)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C17H14BrFN2O/c1-2-14-17(22)21-15-8-7-10(18)9-12(15)16(20-14)11-5-3-4-6-13(11)19/h3-9,14H,2H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyAXOJDYZEJSYAJO-CQSZACIVSA-N
XLogP4.16
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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 (3R)-7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3R)-7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134831154) is (3R)-7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3R)-7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3R)-7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is CC[C@H]1N=C(c2ccccc2F)c2cc(Br)ccc2NC1=O.
What is the InChIKey of (3R)-7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is AXOJDYZEJSYAJO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H14BrFN2O/c1-2-14-17(22)21-15-8-7-10(18)9-12(15)16(20-14)11-5-3-4-6-13(11)19/h3-9,14H,2H2,1H3,(H,21,22)/t14-/m1/s1.
What are the key properties of (3R)-7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
(3R)-7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 361.21 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134831154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).