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

C27H29F2N3O — CID 58122408

IUPAC6-[1-(3,5-difluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
SMILESCc1cn(-c2ccc(C3CC4(CCCN(C(C)c5cc(F)cc(F)c5)C4=O)C3)cc2C)cn1
InChIInChI=1S/C27H29F2N3O/c1-17-9-20(5-6-25(17)31-15-18(2)30-16-31)22-13-27(14-22)7-4-8-32(26(27)33)19(3)21-10-23(28)12-24(29)11-21/h5-6,9-12,15-16,19,22H,4,7-8,13-14H2,1-3H3
InChIKeyADXFPXAXLIDOHP-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.01
Rot. Bonds4

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

6-[1-(3,5-difluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one (PubChem CID 58122408) has the molecular formula C27H29F2N3O and a molecular weight of 449.55 g/mol. Its IUPAC name is 6-[1-(3,5-difluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one.

Molecular Properties

Compound Name6-[1-(3,5-difluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
PubChem CID58122408
Molecular FormulaC27H29F2N3O
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name6-[1-(3,5-difluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
SMILESCc1cn(-c2ccc(C3CC4(CCCN(C(C)c5cc(F)cc(F)c5)C4=O)C3)cc2C)cn1
InChIInChI=1S/C27H29F2N3O/c1-17-9-20(5-6-25(17)31-15-18(2)30-16-31)22-13-27(14-22)7-4-8-32(26(27)33)19(3)21-10-23(28)12-24(29)11-21/h5-6,9-12,15-16,19,22H,4,7-8,13-14H2,1-3H3
InChIKeyADXFPXAXLIDOHP-UHFFFAOYSA-N
XLogP6.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(3,5-difluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one?
The IUPAC name of 6-[1-(3,5-difluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one (CID 58122408) is 6-[1-(3,5-difluorophenyl)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-(3,5-difluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one?
The canonical SMILES for 6-[1-(3,5-difluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one is Cc1cn(-c2ccc(C3CC4(CCCN(C(C)c5cc(F)cc(F)c5)C4=O)C3)cc2C)cn1.
What is the InChIKey of 6-[1-(3,5-difluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one?
The InChIKey is ADXFPXAXLIDOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O/c1-17-9-20(5-6-25(17)31-15-18(2)30-16-31)22-13-27(14-22)7-4-8-32(26(27)33)19(3)21-10-23(28)12-24(29)11-21/h5-6,9-12,15-16,19,22H,4,7-8,13-14H2,1-3H3.
What are the key properties of 6-[1-(3,5-difluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one?
6-[1-(3,5-difluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one has a molecular weight of 449.55 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3,5-difluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one is sourced from PubChem (CID 58122408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).