7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one

C22H25ClF3N3O3 — CID 167256111

IUPAC7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one
SMILESO=C(CCC(F)(F)F)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)C2(CCCC2)C1
InChIInChI=1S/C22H25ClF3N3O3/c23-15-3-4-16-17(11-15)27-14-29(19(16)31)13-21(32)9-10-28(12-20(21)6-1-2-7-20)18(30)5-8-22(24,25)26/h3-4,11,14,32H,1-2,5-10,12-13H2
InChIKeyQMOIHYVTGZIHQR-UHFFFAOYSA-N
MW471.91 g/mol
LogP3.92
Rot. Bonds4

About 7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one

7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one (PubChem CID 167256111) has the molecular formula C22H25ClF3N3O3 and a molecular weight of 471.91 g/mol. Its IUPAC name is 7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one
PubChem CID167256111
Molecular FormulaC22H25ClF3N3O3
Molecular Weight471.91 g/mol
Exact Mass471.15
IUPAC Name7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one
SMILESO=C(CCC(F)(F)F)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)C2(CCCC2)C1
InChIInChI=1S/C22H25ClF3N3O3/c23-15-3-4-16-17(11-15)27-14-29(19(16)31)13-21(32)9-10-28(12-20(21)6-1-2-7-20)18(30)5-8-22(24,25)26/h3-4,11,14,32H,1-2,5-10,12-13H2
InChIKeyQMOIHYVTGZIHQR-UHFFFAOYSA-N
XLogP3.92
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.91
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one (CID 167256111) is 7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one is O=C(CCC(F)(F)F)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)C2(CCCC2)C1.
What is the InChIKey of 7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one?
The InChIKey is QMOIHYVTGZIHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O3/c23-15-3-4-16-17(11-15)27-14-29(19(16)31)13-21(32)9-10-28(12-20(21)6-1-2-7-20)18(30)5-8-22(24,25)26/h3-4,11,14,32H,1-2,5-10,12-13H2.
What are the key properties of 7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one?
7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one has a molecular weight of 471.91 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[[10-hydroxy-7-(4,4,4-trifluorobutanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 167256111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).