9-(3-fluoro-4-methylbenzoyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one

C23H31FN2O3 — CID 72926649

IUPAC9-(3-fluoro-4-methylbenzoyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1ccc(C(=O)N2CCC3(CCC(=O)N(C4CCC(O)CC4)C3)CC2)cc1F
InChIInChI=1S/C23H31FN2O3/c1-16-2-3-17(14-20(16)24)22(29)25-12-10-23(11-13-25)9-8-21(28)26(15-23)18-4-6-19(27)7-5-18/h2-3,14,18-19,27H,4-13,15H2,1H3
InChIKeyDVSWFCKGGDQANQ-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.28
Rot. Bonds2

About 9-(3-fluoro-4-methylbenzoyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one

9-(3-fluoro-4-methylbenzoyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72926649) has the molecular formula C23H31FN2O3 and a molecular weight of 402.51 g/mol. Its IUPAC name is 9-(3-fluoro-4-methylbenzoyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(3-fluoro-4-methylbenzoyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72926649
Molecular FormulaC23H31FN2O3
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name9-(3-fluoro-4-methylbenzoyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1ccc(C(=O)N2CCC3(CCC(=O)N(C4CCC(O)CC4)C3)CC2)cc1F
InChIInChI=1S/C23H31FN2O3/c1-16-2-3-17(14-20(16)24)22(29)25-12-10-23(11-13-25)9-8-21(28)26(15-23)18-4-6-19(27)7-5-18/h2-3,14,18-19,27H,4-13,15H2,1H3
InChIKeyDVSWFCKGGDQANQ-UHFFFAOYSA-N
XLogP3.28
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(3-fluoro-4-methylbenzoyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(3-fluoro-4-methylbenzoyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72926649) is 9-(3-fluoro-4-methylbenzoyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(3-fluoro-4-methylbenzoyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(3-fluoro-4-methylbenzoyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one is Cc1ccc(C(=O)N2CCC3(CCC(=O)N(C4CCC(O)CC4)C3)CC2)cc1F.
What is the InChIKey of 9-(3-fluoro-4-methylbenzoyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is DVSWFCKGGDQANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3/c1-16-2-3-17(14-20(16)24)22(29)25-12-10-23(11-13-25)9-8-21(28)26(15-23)18-4-6-19(27)7-5-18/h2-3,14,18-19,27H,4-13,15H2,1H3.
What are the key properties of 9-(3-fluoro-4-methylbenzoyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(3-fluoro-4-methylbenzoyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 402.51 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluoro-4-methylbenzoyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72926649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).