5-chloro-2-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

C21H24ClF3N4O3 — CID 137415892

About 5-chloro-2-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415892) has the molecular formula C21H24ClF3N4O3 and a molecular weight of 472.90 g/mol. Its IUPAC name is 5-chloro-2-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

• Compound Name: 5-chloro-2-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
• PubChem CID: 137415892
• Molecular Formula: C21H24ClF3N4O3
• Molecular Weight: 472.90 g/mol
• Exact Mass: 472.15
• IUPAC Name: 5-chloro-2-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
• SMILES: O=C1Nc2c(Cl)cc3nc(CN4CCC(O)(C(F)(F)F)CC4)oc3c2C2(CCCCC2)N1
• InChI: InChI=1S/C21H24ClF3N4O3/c22-12-10-13-17(15-16(12)27-18(30)28-19(15)4-2-1-3-5-19)32-14(26-13)11-29-8-6-20(31,7-9-29)21(23,24)25/h10,31H,1-9,11H2,(H2,27,28,30)
• InChIKey: GFICTQKJYFNTRV-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 90.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.90
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?

The IUPAC name of 5-chloro-2-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415892) is 5-chloro-2-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.

What is the SMILES notation for 5-chloro-2-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?

The canonical SMILES for 5-chloro-2-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1Nc2c(Cl)cc3nc(CN4CCC(O)(C(F)(F)F)CC4)oc3c2C2(CCCCC2)N1.

What is the InChIKey of 5-chloro-2-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?

The InChIKey is GFICTQKJYFNTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O3/c22-12-10-13-17(15-16(12)27-18(30)28-19(15)4-2-1-3-5-19)32-14(26-13)11-29-8-6-20(31,7-9-29)21(23,24)25/h10,31H,1-9,11H2,(H2,27,28,30).

What are the key properties of 5-chloro-2-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?

5-chloro-2-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 472.90 g/mol, XLogP of 4.66, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).