6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one

C27H30FN3O — CID 58122343

IUPAC6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
SMILESCc1cn(-c2ccc(C3CC4(CCCN(C(C)c5ccc(F)cc5)C4=O)C3)cc2C)cn1
InChIInChI=1S/C27H30FN3O/c1-18-13-22(7-10-25(18)30-16-19(2)29-17-30)23-14-27(15-23)11-4-12-31(26(27)32)20(3)21-5-8-24(28)9-6-21/h5-10,13,16-17,20,23H,4,11-12,14-15H2,1-3H3
InChIKeyWGNCZBKYLHAKJO-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.88
Rot. Bonds4

About 6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one

6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one (PubChem CID 58122343) has the molecular formula C27H30FN3O and a molecular weight of 431.56 g/mol. Its IUPAC name is 6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one.

Molecular Properties

Compound Name6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
PubChem CID58122343
Molecular FormulaC27H30FN3O
Molecular Weight431.56 g/mol
Exact Mass431.24
IUPAC Name6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
SMILESCc1cn(-c2ccc(C3CC4(CCCN(C(C)c5ccc(F)cc5)C4=O)C3)cc2C)cn1
InChIInChI=1S/C27H30FN3O/c1-18-13-22(7-10-25(18)30-16-19(2)29-17-30)23-14-27(15-23)11-4-12-31(26(27)32)20(3)21-5-8-24(28)9-6-21/h5-10,13,16-17,20,23H,4,11-12,14-15H2,1-3H3
InChIKeyWGNCZBKYLHAKJO-UHFFFAOYSA-N
XLogP5.88
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one?
The IUPAC name of 6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one (CID 58122343) is 6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one.
What is the SMILES notation for 6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one?
The canonical SMILES for 6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one is Cc1cn(-c2ccc(C3CC4(CCCN(C(C)c5ccc(F)cc5)C4=O)C3)cc2C)cn1.
What is the InChIKey of 6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one?
The InChIKey is WGNCZBKYLHAKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O/c1-18-13-22(7-10-25(18)30-16-19(2)29-17-30)23-14-27(15-23)11-4-12-31(26(27)32)20(3)21-5-8-24(28)9-6-21/h5-10,13,16-17,20,23H,4,11-12,14-15H2,1-3H3.
What are the key properties of 6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one?
6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one has a molecular weight of 431.56 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one is sourced from PubChem (CID 58122343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).