1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one

C23H33FN2O2S — CID 42773806

IUPAC1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
SMILESCCCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H33FN2O2S/c1-2-3-4-5-6-7-8-21(27)25-15-13-23(14-16-25)26(17-18-29-23)22(28)19-9-11-20(24)12-10-19/h9-12H,2-8,13-18H2,1H3
InChIKeyJYVYMIQGTWXDEI-UHFFFAOYSA-N
MW420.59 g/mol
LogP5.08
Rot. Bonds8

About 1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one

1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one (PubChem CID 42773806) has the molecular formula C23H33FN2O2S and a molecular weight of 420.59 g/mol. Its IUPAC name is 1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
PubChem CID42773806
Molecular FormulaC23H33FN2O2S
Molecular Weight420.59 g/mol
Exact Mass420.22
IUPAC Name1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
SMILESCCCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H33FN2O2S/c1-2-3-4-5-6-7-8-21(27)25-15-13-23(14-16-25)26(17-18-29-23)22(28)19-9-11-20(24)12-10-19/h9-12H,2-8,13-18H2,1H3
InChIKeyJYVYMIQGTWXDEI-UHFFFAOYSA-N
XLogP5.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4527449
1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
CID 5020903
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 4543860
1-[4-(4-fluorobenzoyl)piperazin-1-yl]nonan-1-one
CID 78848555
(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3920651
1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one
CID 3636837
[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone
CID 3878934
1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 6187833
[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone
CID 3970774
1-[8-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-methylbutan-1-one
CID 3911239
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]decan-1-one
CID 3945946
(4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 42773616

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one?
The IUPAC name of 1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one (CID 42773806) is 1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one.
What is the SMILES notation for 1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one?
The canonical SMILES for 1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one is CCCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one?
The InChIKey is JYVYMIQGTWXDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O2S/c1-2-3-4-5-6-7-8-21(27)25-15-13-23(14-16-25)26(17-18-29-23)22(28)19-9-11-20(24)12-10-19/h9-12H,2-8,13-18H2,1H3.
What are the key properties of 1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one?
1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one has a molecular weight of 420.59 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one is sourced from PubChem (CID 42773806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).