7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one

C11H12BrFN2O — CID 115429310

IUPAC7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC1(C)CNc2cc(F)c(Br)cc2NC1=O
InChIInChI=1S/C11H12BrFN2O/c1-11(2)5-14-8-4-7(13)6(12)3-9(8)15-10(11)16/h3-4,14H,5H2,1-2H3,(H,15,16)
InChIKeyOCPICTCNKUFTAK-UHFFFAOYSA-N
MW287.13 g/mol
LogP2.98
Rot. Bonds

About 7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one

7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 115429310) has the molecular formula C11H12BrFN2O and a molecular weight of 287.13 g/mol. Its IUPAC name is 7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID115429310
Molecular FormulaC11H12BrFN2O
Molecular Weight287.13 g/mol
Exact Mass286.01
IUPAC Name7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC1(C)CNc2cc(F)c(Br)cc2NC1=O
InChIInChI=1S/C11H12BrFN2O/c1-11(2)5-14-8-4-7(13)6(12)3-9(8)15-10(11)16/h3-4,14H,5H2,1-2H3,(H,15,16)
InChIKeyOCPICTCNKUFTAK-UHFFFAOYSA-N
XLogP2.98
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of 7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one (CID 115429310) is 7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for 7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one is CC1(C)CNc2cc(F)c(Br)cc2NC1=O.
What is the InChIKey of 7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is OCPICTCNKUFTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O/c1-11(2)5-14-8-4-7(13)6(12)3-9(8)15-10(11)16/h3-4,14H,5H2,1-2H3,(H,15,16).
What are the key properties of 7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 287.13 g/mol, XLogP of 2.98, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 115429310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).