tert-butyl 7-bromo-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-5-carboxylate

C25H19BrF3N3O4 — CID 67167280

IUPACtert-butyl 7-bromo-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(noc2-c2onc(-c3ccccc3)c2C(F)(F)F)-c2ccc(Br)cc21
InChIInChI=1S/C25H19BrF3N3O4/c1-24(2,3)34-23(33)32-12-16-20(15-10-9-14(26)11-17(15)32)31-35-21(16)22-18(25(27,28)29)19(30-36-22)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyWEBWKASTGOJLNK-UHFFFAOYSA-N
MW562.34 g/mol
LogP7.70
Rot. Bonds2

About tert-butyl 7-bromo-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-5-carboxylate

tert-butyl 7-bromo-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-5-carboxylate (PubChem CID 67167280) has the molecular formula C25H19BrF3N3O4 and a molecular weight of 562.34 g/mol. Its IUPAC name is tert-butyl 7-bromo-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-5-carboxylate
PubChem CID67167280
Molecular FormulaC25H19BrF3N3O4
Molecular Weight562.34 g/mol
Exact Mass561.05
IUPAC Nametert-butyl 7-bromo-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(noc2-c2onc(-c3ccccc3)c2C(F)(F)F)-c2ccc(Br)cc21
InChIInChI=1S/C25H19BrF3N3O4/c1-24(2,3)34-23(33)32-12-16-20(15-10-9-14(26)11-17(15)32)31-35-21(16)22-18(25(27,28)29)19(30-36-22)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyWEBWKASTGOJLNK-UHFFFAOYSA-N
XLogP7.70
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.34
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-5-carboxylate?
The IUPAC name of tert-butyl 7-bromo-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-5-carboxylate (CID 67167280) is tert-butyl 7-bromo-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-5-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-5-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-5-carboxylate is CC(C)(C)OC(=O)N1Cc2c(noc2-c2onc(-c3ccccc3)c2C(F)(F)F)-c2ccc(Br)cc21.
What is the InChIKey of tert-butyl 7-bromo-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-5-carboxylate?
The InChIKey is WEBWKASTGOJLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrF3N3O4/c1-24(2,3)34-23(33)32-12-16-20(15-10-9-14(26)11-17(15)32)31-35-21(16)22-18(25(27,28)29)19(30-36-22)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3.
What are the key properties of tert-butyl 7-bromo-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-5-carboxylate?
tert-butyl 7-bromo-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-5-carboxylate has a molecular weight of 562.34 g/mol, XLogP of 7.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-5-carboxylate is sourced from PubChem (CID 67167280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).