3-[7,7-difluoro-6-(4-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one

C24H25F2N3O3 — CID 155351981

IUPAC3-[7,7-difluoro-6-(4-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one
SMILESCOc1ccc(C23CCN(C(=O)c4cn(C)c5c(C)cn(C)c(=O)c45)CC2C3(F)F)cc1
InChIInChI=1S/C24H25F2N3O3/c1-14-11-28(3)22(31)19-17(12-27(2)20(14)19)21(30)29-10-9-23(18(13-29)24(23,25)26)15-5-7-16(32-4)8-6-15/h5-8,11-12,18H,9-10,13H2,1-4H3
InChIKeyNECAARYXHVLFNF-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.24
Rot. Bonds3

About 3-[7,7-difluoro-6-(4-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one

3-[7,7-difluoro-6-(4-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one (PubChem CID 155351981) has the molecular formula C24H25F2N3O3 and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-[7,7-difluoro-6-(4-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-[7,7-difluoro-6-(4-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one
PubChem CID155351981
Molecular FormulaC24H25F2N3O3
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name3-[7,7-difluoro-6-(4-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one
SMILESCOc1ccc(C23CCN(C(=O)c4cn(C)c5c(C)cn(C)c(=O)c45)CC2C3(F)F)cc1
InChIInChI=1S/C24H25F2N3O3/c1-14-11-28(3)22(31)19-17(12-27(2)20(14)19)21(30)29-10-9-23(18(13-29)24(23,25)26)15-5-7-16(32-4)8-6-15/h5-8,11-12,18H,9-10,13H2,1-4H3
InChIKeyNECAARYXHVLFNF-UHFFFAOYSA-N
XLogP3.24
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[7,7-difluoro-6-(4-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7,7-difluoro-6-(4-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-[7,7-difluoro-6-(4-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one (CID 155351981) is 3-[7,7-difluoro-6-(4-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-[7,7-difluoro-6-(4-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-[7,7-difluoro-6-(4-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one is COc1ccc(C23CCN(C(=O)c4cn(C)c5c(C)cn(C)c(=O)c45)CC2C3(F)F)cc1.
What is the InChIKey of 3-[7,7-difluoro-6-(4-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one?
The InChIKey is NECAARYXHVLFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O3/c1-14-11-28(3)22(31)19-17(12-27(2)20(14)19)21(30)29-10-9-23(18(13-29)24(23,25)26)15-5-7-16(32-4)8-6-15/h5-8,11-12,18H,9-10,13H2,1-4H3.
What are the key properties of 3-[7,7-difluoro-6-(4-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one?
3-[7,7-difluoro-6-(4-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one has a molecular weight of 441.48 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7,7-difluoro-6-(4-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 155351981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).