2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluorospiro[1H-isoquinoline-4,4'-piperidine]-3-one

C30H39FN2O — CID 24776406

IUPAC2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluorospiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cc(F)ccc23)CC1
InChIInChI=1S/C30H39FN2O/c1-29(2,3)24-9-12-26(13-10-24)32-17-15-30(16-18-32)27-14-11-25(31)19-23(27)21-33(28(30)34)20-22-7-5-4-6-8-22/h4-8,11,14,19,24,26H,9-10,12-13,15-18,20-21H2,1-3H3
InChIKeyZIIJXESCDVHNCX-UHFFFAOYSA-N
MW462.65 g/mol
LogP6.31
Rot. Bonds3

About 2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluorospiro[1H-isoquinoline-4,4'-piperidine]-3-one

2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluorospiro[1H-isoquinoline-4,4'-piperidine]-3-one (PubChem CID 24776406) has the molecular formula C30H39FN2O and a molecular weight of 462.65 g/mol. Its IUPAC name is 2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluorospiro[1H-isoquinoline-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluorospiro[1H-isoquinoline-4,4'-piperidine]-3-one
PubChem CID24776406
Molecular FormulaC30H39FN2O
Molecular Weight462.65 g/mol
Exact Mass462.30
IUPAC Name2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluorospiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cc(F)ccc23)CC1
InChIInChI=1S/C30H39FN2O/c1-29(2,3)24-9-12-26(13-10-24)32-17-15-30(16-18-32)27-14-11-25(31)19-23(27)21-33(28(30)34)20-22-7-5-4-6-8-22/h4-8,11,14,19,24,26H,9-10,12-13,15-18,20-21H2,1-3H3
InChIKeyZIIJXESCDVHNCX-UHFFFAOYSA-N
XLogP6.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluorospiro[1H-isoquinoline-4,4'-piperidine]-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluorospiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The IUPAC name of 2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluorospiro[1H-isoquinoline-4,4'-piperidine]-3-one (CID 24776406) is 2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluorospiro[1H-isoquinoline-4,4'-piperidine]-3-one.
What is the SMILES notation for 2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluorospiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The canonical SMILES for 2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluorospiro[1H-isoquinoline-4,4'-piperidine]-3-one is CC(C)(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cc(F)ccc23)CC1.
What is the InChIKey of 2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluorospiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The InChIKey is ZIIJXESCDVHNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN2O/c1-29(2,3)24-9-12-26(13-10-24)32-17-15-30(16-18-32)27-14-11-25(31)19-23(27)21-33(28(30)34)20-22-7-5-4-6-8-22/h4-8,11,14,19,24,26H,9-10,12-13,15-18,20-21H2,1-3H3.
What are the key properties of 2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluorospiro[1H-isoquinoline-4,4'-piperidine]-3-one?
2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluorospiro[1H-isoquinoline-4,4'-piperidine]-3-one has a molecular weight of 462.65 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluorospiro[1H-isoquinoline-4,4'-piperidine]-3-one is sourced from PubChem (CID 24776406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).