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

C22H14F3N3O3 — CID 86669918

IUPAC5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-7-carbaldehyde
SMILESCN1Cc2c(noc2-c2onc(-c3ccccc3)c2C(F)(F)F)-c2ccc(C=O)cc21
InChIInChI=1S/C22H14F3N3O3/c1-28-10-15-19(14-8-7-12(11-29)9-16(14)28)27-30-20(15)21-17(22(23,24)25)18(26-31-21)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3
InChIKeyKMJCJUFQRNSTCE-UHFFFAOYSA-N
MW425.37 g/mol
LogP5.44
Rot. Bonds3

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

5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-7-carbaldehyde (PubChem CID 86669918) has the molecular formula C22H14F3N3O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is 5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-7-carbaldehyde.

Molecular Properties

Compound Name5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-7-carbaldehyde
PubChem CID86669918
Molecular FormulaC22H14F3N3O3
Molecular Weight425.37 g/mol
Exact Mass425.10
IUPAC Name5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-7-carbaldehyde
SMILESCN1Cc2c(noc2-c2onc(-c3ccccc3)c2C(F)(F)F)-c2ccc(C=O)cc21
InChIInChI=1S/C22H14F3N3O3/c1-28-10-15-19(14-8-7-12(11-29)9-16(14)28)27-30-20(15)21-17(22(23,24)25)18(26-31-21)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3
InChIKeyKMJCJUFQRNSTCE-UHFFFAOYSA-N
XLogP5.44
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.37
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-7-carbaldehyde?
The IUPAC name of 5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-7-carbaldehyde (CID 86669918) is 5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-7-carbaldehyde.
What is the SMILES notation for 5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-7-carbaldehyde?
The canonical SMILES for 5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-7-carbaldehyde is CN1Cc2c(noc2-c2onc(-c3ccccc3)c2C(F)(F)F)-c2ccc(C=O)cc21.
What is the InChIKey of 5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-7-carbaldehyde?
The InChIKey is KMJCJUFQRNSTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O3/c1-28-10-15-19(14-8-7-12(11-29)9-16(14)28)27-30-20(15)21-17(22(23,24)25)18(26-31-21)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3.
What are the key properties of 5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-7-carbaldehyde?
5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-7-carbaldehyde has a molecular weight of 425.37 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinoline-7-carbaldehyde is sourced from PubChem (CID 86669918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).