2-benzyl-7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one

C29H37FN2O — CID 24776403

IUPAC2-benzyl-7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCC(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cc(F)ccc23)CC1
InChIInChI=1S/C29H37FN2O/c1-21(2)23-8-11-26(12-9-23)31-16-14-29(15-17-31)27-13-10-25(30)18-24(27)20-32(28(29)33)19-22-6-4-3-5-7-22/h3-7,10,13,18,21,23,26H,8-9,11-12,14-17,19-20H2,1-2H3
InChIKeyKSUWDLKOGPDHMR-UHFFFAOYSA-N
MW448.63 g/mol
LogP5.92
Rot. Bonds4

About 2-benzyl-7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one

2-benzyl-7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one (PubChem CID 24776403) has the molecular formula C29H37FN2O and a molecular weight of 448.63 g/mol. Its IUPAC name is 2-benzyl-7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name2-benzyl-7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
PubChem CID24776403
Molecular FormulaC29H37FN2O
Molecular Weight448.63 g/mol
Exact Mass448.29
IUPAC Name2-benzyl-7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCC(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cc(F)ccc23)CC1
InChIInChI=1S/C29H37FN2O/c1-21(2)23-8-11-26(12-9-23)31-16-14-29(15-17-31)27-13-10-25(30)18-24(27)20-32(28(29)33)19-22-6-4-3-5-7-22/h3-7,10,13,18,21,23,26H,8-9,11-12,14-17,19-20H2,1-2H3
InChIKeyKSUWDLKOGPDHMR-UHFFFAOYSA-N
XLogP5.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-benzyl-7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one with MolForge

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Related Compounds

1'-(cis-4-Isopropylcyclohexyl)-1,2-dihydro-3H-spiro[isoquinoline-4,4'-piperidin]-3-one
CID 24776407
10-Methyl-1,4-dihydro-1,4-(epiminomethano)naphthalen-9-one
CID 429398
Piperidine Derivative, 5j
CID 24776395
Piperidine Derivative, 5k
CID 24776396
Piperidine Derivative, 5l
CID 24776397
Piperidine Derivative, 5m
CID 24776398
Piperidine Derivative, 5n
CID 24776399
Piperidine Derivative, 5o
CID 24776400
Piperidine Derivative, 5p
CID 24776401
Piperidine Derivative, 5q
CID 24776402
Piperidine Derivative, 5s
CID 24776404
Piperidine Derivative, 5t
CID 24776405

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The IUPAC name of 2-benzyl-7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one (CID 24776403) is 2-benzyl-7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one.
What is the SMILES notation for 2-benzyl-7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The canonical SMILES for 2-benzyl-7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one is CC(C)C1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccc2)Cc2cc(F)ccc23)CC1.
What is the InChIKey of 2-benzyl-7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The InChIKey is KSUWDLKOGPDHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2O/c1-21(2)23-8-11-26(12-9-23)31-16-14-29(15-17-31)27-13-10-25(30)18-24(27)20-32(28(29)33)19-22-6-4-3-5-7-22/h3-7,10,13,18,21,23,26H,8-9,11-12,14-17,19-20H2,1-2H3.
What are the key properties of 2-benzyl-7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
2-benzyl-7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one has a molecular weight of 448.63 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one is sourced from PubChem (CID 24776403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).