3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one

C28H37F2N3O3 — CID 146670858

About 3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one

3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one (PubChem CID 146670858) has the molecular formula C28H37F2N3O3 and a molecular weight of 501.62 g/mol. Its IUPAC name is 3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one
• PubChem CID: 146670858
• Molecular Formula: C28H37F2N3O3
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.28
• IUPAC Name: 3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one
• SMILES: C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc3cc(F)c(F)cc3c2=O)C2(CCCC2)C1
• InChI: InChI=1S/C28H37F2N3O3/c1-19(13-20-7-3-2-4-8-20)25(34)32-12-11-28(36,27(16-32)9-5-6-10-27)17-33-18-31-24-15-23(30)22(29)14-21(24)26(33)35/h14-15,18-20,36H,2-13,16-17H2,1H3/t19-,28?/m1/s1
• InChIKey: ZLHAVZGJODFWLH-OJQMSQGESA-N
• XLogP: 4.80
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one?

The IUPAC name of 3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one (CID 146670858) is 3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one.

What is the SMILES notation for 3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one?

The canonical SMILES for 3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc3cc(F)c(F)cc3c2=O)C2(CCCC2)C1.

What is the InChIKey of 3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one?

The InChIKey is ZLHAVZGJODFWLH-OJQMSQGESA-N. The full InChI is InChI=1S/C28H37F2N3O3/c1-19(13-20-7-3-2-4-8-20)25(34)32-12-11-28(36,27(16-32)9-5-6-10-27)17-33-18-31-24-15-23(30)22(29)14-21(24)26(33)35/h14-15,18-20,36H,2-13,16-17H2,1H3/t19-,28?/m1/s1.

What are the key properties of 3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one?

3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one has a molecular weight of 501.62 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one is sourced from PubChem (CID 146670858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).