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

C22H31FN2O — CID 24776408

IUPAC7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1,2-dihydroisoquinoline-4,4'-piperidine]-3-one
SMILESCC(C)C1CCC(N2CCC3(CC2)C(=O)NCc2cc(F)ccc23)CC1
InChIInChI=1S/C22H31FN2O/c1-15(2)16-3-6-19(7-4-16)25-11-9-22(10-12-25)20-8-5-18(23)13-17(20)14-24-21(22)26/h5,8,13,15-16,19H,3-4,6-7,9-12,14H2,1-2H3,(H,24,26)
InChIKeyCQBACSJGNXXJCS-UHFFFAOYSA-N
MW358.50 g/mol
LogP4.00
Rot. Bonds2

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

7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1,2-dihydroisoquinoline-4,4'-piperidine]-3-one (PubChem CID 24776408) has the molecular formula C22H31FN2O and a molecular weight of 358.50 g/mol. Its IUPAC name is 7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1,2-dihydroisoquinoline-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1,2-dihydroisoquinoline-4,4'-piperidine]-3-one
PubChem CID24776408
Molecular FormulaC22H31FN2O
Molecular Weight358.50 g/mol
Exact Mass358.24
IUPAC Name7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1,2-dihydroisoquinoline-4,4'-piperidine]-3-one
SMILESCC(C)C1CCC(N2CCC3(CC2)C(=O)NCc2cc(F)ccc23)CC1
InChIInChI=1S/C22H31FN2O/c1-15(2)16-3-6-19(7-4-16)25-11-9-22(10-12-25)20-8-5-18(23)13-17(20)14-24-21(22)26/h5,8,13,15-16,19H,3-4,6-7,9-12,14H2,1-2H3,(H,24,26)
InChIKeyCQBACSJGNXXJCS-UHFFFAOYSA-N
XLogP4.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1,2-dihydroisoquinoline-4,4'-piperidine]-3-one?
The IUPAC name of 7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1,2-dihydroisoquinoline-4,4'-piperidine]-3-one (CID 24776408) is 7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1,2-dihydroisoquinoline-4,4'-piperidine]-3-one.
What is the SMILES notation for 7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1,2-dihydroisoquinoline-4,4'-piperidine]-3-one?
The canonical SMILES for 7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1,2-dihydroisoquinoline-4,4'-piperidine]-3-one is CC(C)C1CCC(N2CCC3(CC2)C(=O)NCc2cc(F)ccc23)CC1.
What is the InChIKey of 7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1,2-dihydroisoquinoline-4,4'-piperidine]-3-one?
The InChIKey is CQBACSJGNXXJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O/c1-15(2)16-3-6-19(7-4-16)25-11-9-22(10-12-25)20-8-5-18(23)13-17(20)14-24-21(22)26/h5,8,13,15-16,19H,3-4,6-7,9-12,14H2,1-2H3,(H,24,26).
What are the key properties of 7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1,2-dihydroisoquinoline-4,4'-piperidine]-3-one?
7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1,2-dihydroisoquinoline-4,4'-piperidine]-3-one has a molecular weight of 358.50 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1'-(4-propan-2-ylcyclohexyl)spiro[1,2-dihydroisoquinoline-4,4'-piperidine]-3-one is sourced from PubChem (CID 24776408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).