5-fluoro-2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one

C23H33FN2O — CID 24776396

IUPAC5-fluoro-2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCC(C)C1CCC(N2CCC3(CC2)C(=O)N(C)Cc2cccc(F)c23)CC1
InChIInChI=1S/C23H33FN2O/c1-16(2)17-7-9-19(10-8-17)26-13-11-23(12-14-26)21-18(5-4-6-20(21)24)15-25(3)22(23)27/h4-6,16-17,19H,7-15H2,1-3H3
InChIKeyLPEZGDFBIWWFNL-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.35
Rot. Bonds2

About 5-fluoro-2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one

5-fluoro-2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one (PubChem CID 24776396) has the molecular formula C23H33FN2O and a molecular weight of 372.53 g/mol. Its IUPAC name is 5-fluoro-2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name5-fluoro-2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
PubChem CID24776396
Molecular FormulaC23H33FN2O
Molecular Weight372.53 g/mol
Exact Mass372.26
IUPAC Name5-fluoro-2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCC(C)C1CCC(N2CCC3(CC2)C(=O)N(C)Cc2cccc(F)c23)CC1
InChIInChI=1S/C23H33FN2O/c1-16(2)17-7-9-19(10-8-17)26-13-11-23(12-14-26)21-18(5-4-6-20(21)24)15-25(3)22(23)27/h4-6,16-17,19H,7-15H2,1-3H3
InChIKeyLPEZGDFBIWWFNL-UHFFFAOYSA-N
XLogP4.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The IUPAC name of 5-fluoro-2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one (CID 24776396) is 5-fluoro-2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one.
What is the SMILES notation for 5-fluoro-2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The canonical SMILES for 5-fluoro-2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one is CC(C)C1CCC(N2CCC3(CC2)C(=O)N(C)Cc2cccc(F)c23)CC1.
What is the InChIKey of 5-fluoro-2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The InChIKey is LPEZGDFBIWWFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O/c1-16(2)17-7-9-19(10-8-17)26-13-11-23(12-14-26)21-18(5-4-6-20(21)24)15-25(3)22(23)27/h4-6,16-17,19H,7-15H2,1-3H3.
What are the key properties of 5-fluoro-2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
5-fluoro-2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one has a molecular weight of 372.53 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one is sourced from PubChem (CID 24776396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).