7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one

C16H10BrF4N3O — CID 23332714

IUPAC7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1C(F)N=C(c2ccccn2)c2cc(Br)ccc2N1CC(F)(F)F
InChIInChI=1S/C16H10BrF4N3O/c17-9-4-5-12-10(7-9)13(11-3-1-2-6-22-11)23-14(18)15(25)24(12)8-16(19,20)21/h1-7,14H,8H2
InChIKeyQHECSXLLJSMNAB-UHFFFAOYSA-N
MW416.17 g/mol
LogP3.89
Rot. Bonds2

About 7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one

7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 23332714) has the molecular formula C16H10BrF4N3O and a molecular weight of 416.17 g/mol. Its IUPAC name is 7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
PubChem CID23332714
Molecular FormulaC16H10BrF4N3O
Molecular Weight416.17 g/mol
Exact Mass414.99
IUPAC Name7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1C(F)N=C(c2ccccn2)c2cc(Br)ccc2N1CC(F)(F)F
InChIInChI=1S/C16H10BrF4N3O/c17-9-4-5-12-10(7-9)13(11-3-1-2-6-22-11)23-14(18)15(25)24(12)8-16(19,20)21/h1-7,14H,8H2
InChIKeyQHECSXLLJSMNAB-UHFFFAOYSA-N
XLogP3.89
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.17
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one (CID 23332714) is 7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one is O=C1C(F)N=C(c2ccccn2)c2cc(Br)ccc2N1CC(F)(F)F.
What is the InChIKey of 7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is QHECSXLLJSMNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF4N3O/c17-9-4-5-12-10(7-9)13(11-3-1-2-6-22-11)23-14(18)15(25)24(12)8-16(19,20)21/h1-7,14H,8H2.
What are the key properties of 7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one?
7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 416.17 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23332714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).