8-[2-(4-tert-butylphenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one

C30H39FN2O2 — CID 21082561

IUPAC8-[2-(4-tert-butylphenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(C)(C)c1ccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)cc1
InChIInChI=1S/C30H39FN2O2/c1-28(2,3)22-9-11-23(12-10-22)30(35)15-5-4-6-26(30)33-18-16-29(17-19-33)25(20-32-27(29)34)21-7-13-24(31)14-8-21/h7-14,25-26,35H,4-6,15-20H2,1-3H3,(H,32,34)
InChIKeyBHYYIAOYGRTUCO-UHFFFAOYSA-N
MW478.65 g/mol
LogP5.25
Rot. Bonds3

About 8-[2-(4-tert-butylphenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one

8-[2-(4-tert-butylphenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 21082561) has the molecular formula C30H39FN2O2 and a molecular weight of 478.65 g/mol. Its IUPAC name is 8-[2-(4-tert-butylphenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[2-(4-tert-butylphenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID21082561
Molecular FormulaC30H39FN2O2
Molecular Weight478.65 g/mol
Exact Mass478.30
IUPAC Name8-[2-(4-tert-butylphenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(C)(C)c1ccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)cc1
InChIInChI=1S/C30H39FN2O2/c1-28(2,3)22-9-11-23(12-10-22)30(35)15-5-4-6-26(30)33-18-16-29(17-19-33)25(20-32-27(29)34)21-7-13-24(31)14-8-21/h7-14,25-26,35H,4-6,15-20H2,1-3H3,(H,32,34)
InChIKeyBHYYIAOYGRTUCO-UHFFFAOYSA-N
XLogP5.25
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.65
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-tert-butylphenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[2-(4-tert-butylphenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one (CID 21082561) is 8-[2-(4-tert-butylphenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[2-(4-tert-butylphenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[2-(4-tert-butylphenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one is CC(C)(C)c1ccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)cc1.
What is the InChIKey of 8-[2-(4-tert-butylphenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is BHYYIAOYGRTUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN2O2/c1-28(2,3)22-9-11-23(12-10-22)30(35)15-5-4-6-26(30)33-18-16-29(17-19-33)25(20-32-27(29)34)21-7-13-24(31)14-8-21/h7-14,25-26,35H,4-6,15-20H2,1-3H3,(H,32,34).
What are the key properties of 8-[2-(4-tert-butylphenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one?
8-[2-(4-tert-butylphenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 478.65 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-tert-butylphenyl)-2-hydroxycyclohexyl]-4-(4-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 21082561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).