4-(4-fluorophenyl)-8-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one

C27H33FN2O3 — CID 21082547

IUPAC4-(4-fluorophenyl)-8-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)c1
InChIInChI=1S/C27H33FN2O3/c1-33-22-6-4-5-20(17-22)27(32)12-3-2-7-24(27)30-15-13-26(14-16-30)23(18-29-25(26)31)19-8-10-21(28)11-9-19/h4-6,8-11,17,23-24,32H,2-3,7,12-16,18H2,1H3,(H,29,31)
InChIKeyOVDBMYJIRRBBKC-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.96
Rot. Bonds4

About 4-(4-fluorophenyl)-8-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one

4-(4-fluorophenyl)-8-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 21082547) has the molecular formula C27H33FN2O3 and a molecular weight of 452.57 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-8-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-8-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID21082547
Molecular FormulaC27H33FN2O3
Molecular Weight452.57 g/mol
Exact Mass452.25
IUPAC Name4-(4-fluorophenyl)-8-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)c1
InChIInChI=1S/C27H33FN2O3/c1-33-22-6-4-5-20(17-22)27(32)12-3-2-7-24(27)30-15-13-26(14-16-30)23(18-29-25(26)31)19-8-10-21(28)11-9-19/h4-6,8-11,17,23-24,32H,2-3,7,12-16,18H2,1H3,(H,29,31)
InChIKeyOVDBMYJIRRBBKC-UHFFFAOYSA-N
XLogP3.96
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-8-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 4-(4-fluorophenyl)-8-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one (CID 21082547) is 4-(4-fluorophenyl)-8-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 4-(4-fluorophenyl)-8-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 4-(4-fluorophenyl)-8-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one is COc1cccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)c1.
What is the InChIKey of 4-(4-fluorophenyl)-8-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is OVDBMYJIRRBBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O3/c1-33-22-6-4-5-20(17-22)27(32)12-3-2-7-24(27)30-15-13-26(14-16-30)23(18-29-25(26)31)19-8-10-21(28)11-9-19/h4-6,8-11,17,23-24,32H,2-3,7,12-16,18H2,1H3,(H,29,31).
What are the key properties of 4-(4-fluorophenyl)-8-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one?
4-(4-fluorophenyl)-8-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 452.57 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-8-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 21082547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).