benzyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]-2-pyridinyl]carbamate

C30H19F3N4O4 — CID 155249538

About benzyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]-2-pyridinyl]carbamate

benzyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]-2-pyridinyl]carbamate (PubChem CID 155249538) has the molecular formula C30H19F3N4O4 and a molecular weight of 556.50 g/mol. Its IUPAC name is benzyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]-2-pyridinyl]carbamate
• PubChem CID: 155249538
• Molecular Formula: C30H19F3N4O4
• Molecular Weight: 556.50 g/mol
• Exact Mass: 556.14
• IUPAC Name: benzyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]-2-pyridinyl]carbamate
• SMILES: O=C(Nc1ccc(-c2ccc3ncc4oc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1)OCc1ccccc1
• InChI: InChI=1S/C30H19F3N4O4/c31-30(32,33)21-7-4-8-22(14-21)37-27-23-13-19(9-11-24(23)34-16-25(27)41-29(37)39)20-10-12-26(35-15-20)36-28(38)40-17-18-5-2-1-3-6-18/h1-16H,17H2,(H,35,36,38)
• InChIKey: GYHRVXJQYJYBNA-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 99.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.50
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]-2-pyridinyl]carbamate?

The IUPAC name of benzyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]-2-pyridinyl]carbamate (CID 155249538) is benzyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]-2-pyridinyl]carbamate.

What is the SMILES notation for benzyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]-2-pyridinyl]carbamate?

The canonical SMILES for benzyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]-2-pyridinyl]carbamate is O=C(Nc1ccc(-c2ccc3ncc4oc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1)OCc1ccccc1.

What is the InChIKey of benzyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]-2-pyridinyl]carbamate?

The InChIKey is GYHRVXJQYJYBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N4O4/c31-30(32,33)21-7-4-8-22(14-21)37-27-23-13-19(9-11-24(23)34-16-25(27)41-29(37)39)20-10-12-26(35-15-20)36-28(38)40-17-18-5-2-1-3-6-18/h1-16H,17H2,(H,35,36,38).

What are the key properties of benzyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]-2-pyridinyl]carbamate?

benzyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]-2-pyridinyl]carbamate has a molecular weight of 556.50 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-c]quinolin-8-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 155249538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).