9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide

C24H28FN3O3 — CID 3235294

IUPAC9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)cc1
InChIInChI=1S/C24H28FN3O3/c1-31-21-8-6-20(7-9-21)26-23(30)28-13-3-10-24(17-28)11-14-27(15-12-24)22(29)18-4-2-5-19(25)16-18/h2,4-9,16H,3,10-15,17H2,1H3,(H,26,30)
InChIKeyABYNBCNJVIBURA-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.38
Rot. Bonds3

About 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide

9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide (PubChem CID 3235294) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide.

Molecular Properties

Compound Name9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide
PubChem CID3235294
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)cc1
InChIInChI=1S/C24H28FN3O3/c1-31-21-8-6-20(7-9-21)26-23(30)28-13-3-10-24(17-28)11-14-27(15-12-24)22(29)18-4-2-5-19(25)16-18/h2,4-9,16H,3,10-15,17H2,1H3,(H,26,30)
InChIKeyABYNBCNJVIBURA-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)-2,9-diazaspiro[5.5]undecane-2-carboxamide?
The IUPAC name of 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide (CID 3235294) is 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide.
What is the SMILES notation for 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide?
The canonical SMILES for 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide is COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)cc1.
What is the InChIKey of 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide?
The InChIKey is ABYNBCNJVIBURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-31-21-8-6-20(7-9-21)26-23(30)28-13-3-10-24(17-28)11-14-27(15-12-24)22(29)18-4-2-5-19(25)16-18/h2,4-9,16H,3,10-15,17H2,1H3,(H,26,30).
What are the key properties of 9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide?
9-(3-fluorobenzoyl)-N-(4-methoxyphenyl)-2,9-diazaspiro[5.5]undecane-2-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)-2,9-diazaspiro[5.5]undecane-2-carboxamide is sourced from PubChem (CID 3235294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).