7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid

C29H24F3N3O4 — CID 155090835

IUPAC7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2ccc(N3CC(/C=C/c4c(-c5ccccc5C(F)(F)F)noc4C4CC4)C3)cc21
InChIInChI=1S/C29H24F3N3O4/c1-34-15-22(28(37)38)26(36)20-11-9-18(12-24(20)34)35-13-16(14-35)6-10-21-25(33-39-27(21)17-7-8-17)19-4-2-3-5-23(19)29(30,31)32/h2-6,9-12,15-17H,7-8,13-14H2,1H3,(H,37,38)/b10-6+
InChIKeyDIAJACPIDLJECS-UXBLZVDNSA-N
MW535.52 g/mol
LogP5.94
Rot. Bonds6

About 7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid

7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 155090835) has the molecular formula C29H24F3N3O4 and a molecular weight of 535.52 g/mol. Its IUPAC name is 7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID155090835
Molecular FormulaC29H24F3N3O4
Molecular Weight535.52 g/mol
Exact Mass535.17
IUPAC Name7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2ccc(N3CC(/C=C/c4c(-c5ccccc5C(F)(F)F)noc4C4CC4)C3)cc21
InChIInChI=1S/C29H24F3N3O4/c1-34-15-22(28(37)38)26(36)20-11-9-18(12-24(20)34)35-13-16(14-35)6-10-21-25(33-39-27(21)17-7-8-17)19-4-2-3-5-23(19)29(30,31)32/h2-6,9-12,15-17H,7-8,13-14H2,1H3,(H,37,38)/b10-6+
InChIKeyDIAJACPIDLJECS-UXBLZVDNSA-N
XLogP5.94
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid (CID 155090835) is 7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2ccc(N3CC(/C=C/c4c(-c5ccccc5C(F)(F)F)noc4C4CC4)C3)cc21.
What is the InChIKey of 7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DIAJACPIDLJECS-UXBLZVDNSA-N. The full InChI is InChI=1S/C29H24F3N3O4/c1-34-15-22(28(37)38)26(36)20-11-9-18(12-24(20)34)35-13-16(14-35)6-10-21-25(33-39-27(21)17-7-8-17)19-4-2-3-5-23(19)29(30,31)32/h2-6,9-12,15-17H,7-8,13-14H2,1H3,(H,37,38)/b10-6+.
What are the key properties of 7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid?
7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 535.52 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 155090835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).