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

C21H13BrF3N3O2 — CID 67168450

IUPAC7-bromo-5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline
SMILESCN1Cc2c(noc2-c2onc(-c3ccccc3)c2C(F)(F)F)-c2ccc(Br)cc21
InChIInChI=1S/C21H13BrF3N3O2/c1-28-10-14-18(13-8-7-12(22)9-15(13)28)27-29-19(14)20-16(21(23,24)25)17(26-30-20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyAQYIDFKGFRRXGN-UHFFFAOYSA-N
MW476.25 g/mol
LogP6.39
Rot. Bonds2

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

7-bromo-5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline (PubChem CID 67168450) has the molecular formula C21H13BrF3N3O2 and a molecular weight of 476.25 g/mol. Its IUPAC name is 7-bromo-5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline.

Molecular Properties

Compound Name7-bromo-5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline
PubChem CID67168450
Molecular FormulaC21H13BrF3N3O2
Molecular Weight476.25 g/mol
Exact Mass475.01
IUPAC Name7-bromo-5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline
SMILESCN1Cc2c(noc2-c2onc(-c3ccccc3)c2C(F)(F)F)-c2ccc(Br)cc21
InChIInChI=1S/C21H13BrF3N3O2/c1-28-10-14-18(13-8-7-12(22)9-15(13)28)27-29-19(14)20-16(21(23,24)25)17(26-30-20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyAQYIDFKGFRRXGN-UHFFFAOYSA-N
XLogP6.39
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.25
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline?
The IUPAC name of 7-bromo-5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline (CID 67168450) is 7-bromo-5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline.
What is the SMILES notation for 7-bromo-5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline?
The canonical SMILES for 7-bromo-5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline is CN1Cc2c(noc2-c2onc(-c3ccccc3)c2C(F)(F)F)-c2ccc(Br)cc21.
What is the InChIKey of 7-bromo-5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline?
The InChIKey is AQYIDFKGFRRXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF3N3O2/c1-28-10-14-18(13-8-7-12(22)9-15(13)28)27-29-19(14)20-16(21(23,24)25)17(26-30-20)11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 7-bromo-5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline?
7-bromo-5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline has a molecular weight of 476.25 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline is sourced from PubChem (CID 67168450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).