8-fluoro-3-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]-1H-cinnolin-4-one

C20H24FN3O3 — CID 166309893

IUPAC8-fluoro-3-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]-1H-cinnolin-4-one
SMILESCC1(O)CCCCC1C1CCCN1C(=O)c1n[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C20H24FN3O3/c1-20(27)10-3-2-7-13(20)15-9-5-11-24(15)19(26)17-18(25)12-6-4-8-14(21)16(12)22-23-17/h4,6,8,13,15,27H,2-3,5,7,9-11H2,1H3,(H,22,25)
InChIKeyGPYAEXMKCGFTCC-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.61
Rot. Bonds2

About 8-fluoro-3-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]-1H-cinnolin-4-one

8-fluoro-3-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]-1H-cinnolin-4-one (PubChem CID 166309893) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is 8-fluoro-3-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]-1H-cinnolin-4-one.

Molecular Properties

Compound Name8-fluoro-3-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]-1H-cinnolin-4-one
PubChem CID166309893
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name8-fluoro-3-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]-1H-cinnolin-4-one
SMILESCC1(O)CCCCC1C1CCCN1C(=O)c1n[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C20H24FN3O3/c1-20(27)10-3-2-7-13(20)15-9-5-11-24(15)19(26)17-18(25)12-6-4-8-14(21)16(12)22-23-17/h4,6,8,13,15,27H,2-3,5,7,9-11H2,1H3,(H,22,25)
InChIKeyGPYAEXMKCGFTCC-UHFFFAOYSA-N
XLogP2.61
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1,5-dimethylpyrrol-2-yl)-[(2R)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone
CID 129485894
(1,5-dimethylpyrrol-2-yl)-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]methanone
CID 128989039
[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone
CID 128989038
4-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]-2H-phthalazin-1-one
CID 95579846
[(2R)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-(5-propan-2-yloxy-2-pyridinyl)methanone
CID 129346502
3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one
CID 124592707
[(2R)-2-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-(2-propylfuran-3-yl)methanone
CID 129485439
(4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone
CID 129491778
1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 128989037
2-(cyclopropylmethoxy)-1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]ethanone
CID 128989045
2-(cyclopropylmethoxy)-1-[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]ethanone
CID 129351922
1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
CID 129351917

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]-1H-cinnolin-4-one?
The IUPAC name of 8-fluoro-3-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]-1H-cinnolin-4-one (CID 166309893) is 8-fluoro-3-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]-1H-cinnolin-4-one.
What is the SMILES notation for 8-fluoro-3-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]-1H-cinnolin-4-one?
The canonical SMILES for 8-fluoro-3-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]-1H-cinnolin-4-one is CC1(O)CCCCC1C1CCCN1C(=O)c1n[nH]c2c(F)cccc2c1=O.
What is the InChIKey of 8-fluoro-3-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]-1H-cinnolin-4-one?
The InChIKey is GPYAEXMKCGFTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-20(27)10-3-2-7-13(20)15-9-5-11-24(15)19(26)17-18(25)12-6-4-8-14(21)16(12)22-23-17/h4,6,8,13,15,27H,2-3,5,7,9-11H2,1H3,(H,22,25).
What are the key properties of 8-fluoro-3-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]-1H-cinnolin-4-one?
8-fluoro-3-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]-1H-cinnolin-4-one has a molecular weight of 373.43 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]-1H-cinnolin-4-one is sourced from PubChem (CID 166309893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).