9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

C15H12BrFN2O — CID 129116976

IUPAC9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cccn2-c2cc(Br)c(F)cc2C12CC2
InChIInChI=1S/C15H12BrFN2O/c1-18-14(20)12-3-2-6-19(12)13-8-10(16)11(17)7-9(13)15(18)4-5-15/h2-3,6-8H,4-5H2,1H3
InChIKeyQDFBWELIIQWEEP-UHFFFAOYSA-N
MW335.18 g/mol
LogP3.45
Rot. Bonds

About 9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 129116976) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is 9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID129116976
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cccn2-c2cc(Br)c(F)cc2C12CC2
InChIInChI=1S/C15H12BrFN2O/c1-18-14(20)12-3-2-6-19(12)13-8-10(16)11(17)7-9(13)15(18)4-5-15/h2-3,6-8H,4-5H2,1H3
InChIKeyQDFBWELIIQWEEP-UHFFFAOYSA-N
XLogP3.45
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 129116976) is 9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is CN1C(=O)c2cccn2-c2cc(Br)c(F)cc2C12CC2.
What is the InChIKey of 9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is QDFBWELIIQWEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c1-18-14(20)12-3-2-6-19(12)13-8-10(16)11(17)7-9(13)15(18)4-5-15/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one has a molecular weight of 335.18 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129116976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).