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

C23H23F2N3O3 — CID 155372516

IUPAC3-[7,7-difluoro-6-(2-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,7-dimethyl-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESCOc1ccccc1C12CCN(C(=O)c3cn(C)c4c(C)c[nH]c(=O)c34)CC1C2(F)F
InChIInChI=1S/C23H23F2N3O3/c1-13-10-26-20(29)18-14(11-27(2)19(13)18)21(30)28-9-8-22(17(12-28)23(22,24)25)15-6-4-5-7-16(15)31-3/h4-7,10-11,17H,8-9,12H2,1-3H3,(H,26,29)
InChIKeyAITHKMSYNYTCRR-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.23
Rot. Bonds3

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

3-[7,7-difluoro-6-(2-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,7-dimethyl-5H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 155372516) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is 3-[7,7-difluoro-6-(2-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,7-dimethyl-5H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-[7,7-difluoro-6-(2-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,7-dimethyl-5H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID155372516
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name3-[7,7-difluoro-6-(2-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,7-dimethyl-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESCOc1ccccc1C12CCN(C(=O)c3cn(C)c4c(C)c[nH]c(=O)c34)CC1C2(F)F
InChIInChI=1S/C23H23F2N3O3/c1-13-10-26-20(29)18-14(11-27(2)19(13)18)21(30)28-9-8-22(17(12-28)23(22,24)25)15-6-4-5-7-16(15)31-3/h4-7,10-11,17H,8-9,12H2,1-3H3,(H,26,29)
InChIKeyAITHKMSYNYTCRR-UHFFFAOYSA-N
XLogP3.23
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
(3-hydroxy-4,4-dimethylpiperidin-1-yl)-(2-methoxyphenyl)methanone
CID 115269834
3-[1-(5-chloro-1,2-dihydropyridin-2-yl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,7-dimethyl-5H-pyrrolo[3,2-c]pyridin-4-one
CID 155372680
3-hydroxy-3-(2-methoxyphenyl)azetidine-1-carboxylic acid
CID 90134971
(2-methoxyphenyl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
CID 110418480
1,5,7-trimethyl-3-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrrolo[3,2-c]pyridin-4-one
CID 155351702
1'-(2-methoxybenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53176926
5-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-4-methoxy-1H-pyridin-2-one
CID 138023364
[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 162638332
(2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 50999804
(2-methoxyphenyl)-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]methanone
CID 110637980
5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 84556273

Frequently Asked Questions

What is the IUPAC name of 3-[7,7-difluoro-6-(2-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,7-dimethyl-5H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-[7,7-difluoro-6-(2-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,7-dimethyl-5H-pyrrolo[3,2-c]pyridin-4-one (CID 155372516) is 3-[7,7-difluoro-6-(2-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,7-dimethyl-5H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-[7,7-difluoro-6-(2-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,7-dimethyl-5H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-[7,7-difluoro-6-(2-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,7-dimethyl-5H-pyrrolo[3,2-c]pyridin-4-one is COc1ccccc1C12CCN(C(=O)c3cn(C)c4c(C)c[nH]c(=O)c34)CC1C2(F)F.
What is the InChIKey of 3-[7,7-difluoro-6-(2-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,7-dimethyl-5H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is AITHKMSYNYTCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-13-10-26-20(29)18-14(11-27(2)19(13)18)21(30)28-9-8-22(17(12-28)23(22,24)25)15-6-4-5-7-16(15)31-3/h4-7,10-11,17H,8-9,12H2,1-3H3,(H,26,29).
What are the key properties of 3-[7,7-difluoro-6-(2-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,7-dimethyl-5H-pyrrolo[3,2-c]pyridin-4-one?
3-[7,7-difluoro-6-(2-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,7-dimethyl-5H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 427.45 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7,7-difluoro-6-(2-methoxyphenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-1,7-dimethyl-5H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 155372516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).