4-(4-fluorophenyl)-8-(1-thiophen-2-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one

C24H29FN2OS — CID 11269915

IUPAC4-(4-fluorophenyl)-8-(1-thiophen-2-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3cccs3)CCCCC1)CC2
InChIInChI=1S/C24H29FN2OS/c25-19-8-6-18(7-9-19)20-17-26-22(28)23(20)12-14-27(15-13-23)24(10-2-1-3-11-24)21-5-4-16-29-21/h4-9,16,20H,1-3,10-15,17H2,(H,26,28)
InChIKeyXKXHBXPCCCQIHX-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.04
Rot. Bonds3

About 4-(4-fluorophenyl)-8-(1-thiophen-2-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one

4-(4-fluorophenyl)-8-(1-thiophen-2-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 11269915) has the molecular formula C24H29FN2OS and a molecular weight of 412.57 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-8-(1-thiophen-2-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-8-(1-thiophen-2-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID11269915
Molecular FormulaC24H29FN2OS
Molecular Weight412.57 g/mol
Exact Mass412.20
IUPAC Name4-(4-fluorophenyl)-8-(1-thiophen-2-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3cccs3)CCCCC1)CC2
InChIInChI=1S/C24H29FN2OS/c25-19-8-6-18(7-9-19)20-17-26-22(28)23(20)12-14-27(15-13-23)24(10-2-1-3-11-24)21-5-4-16-29-21/h4-9,16,20H,1-3,10-15,17H2,(H,26,28)
InChIKeyXKXHBXPCCCQIHX-UHFFFAOYSA-N
XLogP5.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-8-(1-thiophen-2-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 4-(4-fluorophenyl)-8-(1-thiophen-2-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one (CID 11269915) is 4-(4-fluorophenyl)-8-(1-thiophen-2-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 4-(4-fluorophenyl)-8-(1-thiophen-2-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 4-(4-fluorophenyl)-8-(1-thiophen-2-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one is O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3cccs3)CCCCC1)CC2.
What is the InChIKey of 4-(4-fluorophenyl)-8-(1-thiophen-2-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is XKXHBXPCCCQIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2OS/c25-19-8-6-18(7-9-19)20-17-26-22(28)23(20)12-14-27(15-13-23)24(10-2-1-3-11-24)21-5-4-16-29-21/h4-9,16,20H,1-3,10-15,17H2,(H,26,28).
What are the key properties of 4-(4-fluorophenyl)-8-(1-thiophen-2-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one?
4-(4-fluorophenyl)-8-(1-thiophen-2-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 412.57 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-8-(1-thiophen-2-ylcyclohexyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 11269915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).