9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide

C24H28FN3O3 — CID 3233181

IUPAC9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2cccc(F)c2)CC3)cc1
InChIInChI=1S/C24H28FN3O3/c1-31-21-7-5-20(6-8-21)26-23(30)28-15-11-24(12-16-28)9-13-27(14-10-24)22(29)18-3-2-4-19(25)17-18/h2-8,17H,9-16H2,1H3,(H,26,30)
InChIKeyDVCGNAVDQOVGCR-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.38
Rot. Bonds3

About 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide

9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide (PubChem CID 3233181) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound Name9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide
PubChem CID3233181
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2cccc(F)c2)CC3)cc1
InChIInChI=1S/C24H28FN3O3/c1-31-21-7-5-20(6-8-21)26-23(30)28-15-11-24(12-16-28)9-13-27(14-10-24)22(29)18-3-2-4-19(25)17-18/h2-8,17H,9-16H2,1H3,(H,26,30)
InChIKeyDVCGNAVDQOVGCR-UHFFFAOYSA-N
XLogP4.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide (CID 3233181) is 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide is COc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2cccc(F)c2)CC3)cc1.
What is the InChIKey of 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The InChIKey is DVCGNAVDQOVGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-31-21-7-5-20(6-8-21)26-23(30)28-15-11-24(12-16-28)9-13-27(14-10-24)22(29)18-3-2-4-19(25)17-18/h2-8,17H,9-16H2,1H3,(H,26,30).
What are the key properties of 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide?
9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide has a molecular weight of 425.50 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 3233181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).