8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one

C24H21F2NO3 — CID 166195760

IUPAC8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one
SMILESCc1c(-c2ccccc2)oc2c(C(=O)N3CCC4(C)C(C3)C4(F)F)cccc2c1=O
InChIInChI=1S/C24H21F2NO3/c1-14-19(28)16-9-6-10-17(21(16)30-20(14)15-7-4-3-5-8-15)22(29)27-12-11-23(2)18(13-27)24(23,25)26/h3-10,18H,11-13H2,1-2H3
InChIKeyQSKODDBPPQJIJX-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.89
Rot. Bonds2

About 8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one

8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one (PubChem CID 166195760) has the molecular formula C24H21F2NO3 and a molecular weight of 409.43 g/mol. Its IUPAC name is 8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one
PubChem CID166195760
Molecular FormulaC24H21F2NO3
Molecular Weight409.43 g/mol
Exact Mass409.15
IUPAC Name8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one
SMILESCc1c(-c2ccccc2)oc2c(C(=O)N3CCC4(C)C(C3)C4(F)F)cccc2c1=O
InChIInChI=1S/C24H21F2NO3/c1-14-19(28)16-9-6-10-17(21(16)30-20(14)15-7-4-3-5-8-15)22(29)27-12-11-23(2)18(13-27)24(23,25)26/h3-10,18H,11-13H2,1-2H3
InChIKeyQSKODDBPPQJIJX-UHFFFAOYSA-N
XLogP4.89
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one?
The IUPAC name of 8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one (CID 166195760) is 8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one.
What is the SMILES notation for 8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one?
The canonical SMILES for 8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one is Cc1c(-c2ccccc2)oc2c(C(=O)N3CCC4(C)C(C3)C4(F)F)cccc2c1=O.
What is the InChIKey of 8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one?
The InChIKey is QSKODDBPPQJIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO3/c1-14-19(28)16-9-6-10-17(21(16)30-20(14)15-7-4-3-5-8-15)22(29)27-12-11-23(2)18(13-27)24(23,25)26/h3-10,18H,11-13H2,1-2H3.
What are the key properties of 8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one?
8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one has a molecular weight of 409.43 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one is sourced from PubChem (CID 166195760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).