methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(7,8-dimethoxy-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-5-yl)carbamate

C24H22F6N2O6 — CID 86756497

About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(7,8-dimethoxy-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-5-yl)carbamate

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(7,8-dimethoxy-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-5-yl)carbamate (PubChem CID 86756497) has the molecular formula C24H22F6N2O6 and a molecular weight of 548.44 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(7,8-dimethoxy-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-5-yl)carbamate.

Molecular Properties

• Compound Name: methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(7,8-dimethoxy-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-5-yl)carbamate
• PubChem CID: 86756497
• Molecular Formula: C24H22F6N2O6
• Molecular Weight: 548.44 g/mol
• Exact Mass: 548.14
• IUPAC Name: methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(7,8-dimethoxy-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-5-yl)carbamate
• SMILES: COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC2COC(=O)N2c2cc(OC)c(OC)cc21
• InChI: InChI=1S/C24H22F6N2O6/c1-35-19-8-16-17(7-15-11-38-22(34)32(15)18(16)9-20(19)36-2)31(21(33)37-3)10-12-4-13(23(25,26)27)6-14(5-12)24(28,29)30/h4-6,8-9,15,17H,7,10-11H2,1-3H3
• InChIKey: ADFPYHKDJVROLT-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.44
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(7,8-dimethoxy-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-5-yl)carbamate?

The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(7,8-dimethoxy-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-5-yl)carbamate (CID 86756497) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(7,8-dimethoxy-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-5-yl)carbamate.

What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(7,8-dimethoxy-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-5-yl)carbamate?

The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(7,8-dimethoxy-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-5-yl)carbamate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC2COC(=O)N2c2cc(OC)c(OC)cc21.

What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(7,8-dimethoxy-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-5-yl)carbamate?

The InChIKey is ADFPYHKDJVROLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N2O6/c1-35-19-8-16-17(7-15-11-38-22(34)32(15)18(16)9-20(19)36-2)31(21(33)37-3)10-12-4-13(23(25,26)27)6-14(5-12)24(28,29)30/h4-6,8-9,15,17H,7,10-11H2,1-3H3.

What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(7,8-dimethoxy-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-5-yl)carbamate?

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(7,8-dimethoxy-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-5-yl)carbamate has a molecular weight of 548.44 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(7,8-dimethoxy-1-oxo-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-5-yl)carbamate is sourced from PubChem (CID 86756497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).