1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one

C24H35FN2O — CID 24776399

IUPAC1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCN1Cc2cccc(F)c2C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O
InChIInChI=1S/C24H35FN2O/c1-23(2,3)18-8-10-19(11-9-18)27-14-12-24(13-15-27)21-17(6-5-7-20(21)25)16-26(4)22(24)28/h5-7,18-19H,8-16H2,1-4H3
InChIKeySJHRVXNEHRFKJR-UHFFFAOYSA-N
MW386.56 g/mol
LogP4.74
Rot. Bonds1

About 1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one

1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one (PubChem CID 24776399) has the molecular formula C24H35FN2O and a molecular weight of 386.56 g/mol. Its IUPAC name is 1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one
PubChem CID24776399
Molecular FormulaC24H35FN2O
Molecular Weight386.56 g/mol
Exact Mass386.27
IUPAC Name1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCN1Cc2cccc(F)c2C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O
InChIInChI=1S/C24H35FN2O/c1-23(2,3)18-8-10-19(11-9-18)27-14-12-24(13-15-27)21-17(6-5-7-20(21)25)16-26(4)22(24)28/h5-7,18-19H,8-16H2,1-4H3
InChIKeySJHRVXNEHRFKJR-UHFFFAOYSA-N
XLogP4.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The IUPAC name of 1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one (CID 24776399) is 1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one.
What is the SMILES notation for 1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The canonical SMILES for 1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one is CN1Cc2cccc(F)c2C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O.
What is the InChIKey of 1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The InChIKey is SJHRVXNEHRFKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN2O/c1-23(2,3)18-8-10-19(11-9-18)27-14-12-24(13-15-27)21-17(6-5-7-20(21)25)16-26(4)22(24)28/h5-7,18-19H,8-16H2,1-4H3.
What are the key properties of 1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one?
1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one has a molecular weight of 386.56 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one is sourced from PubChem (CID 24776399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).