1-[[5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinolin-7-yl]methyl]azetidine-3-carboxylic acid

C26H21F3N4O4 — CID 67168536

IUPAC1-[[5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinolin-7-yl]methyl]azetidine-3-carboxylic acid
SMILESCN1Cc2c(noc2-c2onc(-c3ccccc3)c2C(F)(F)F)-c2ccc(CN3CC(C(=O)O)C3)cc21
InChIInChI=1S/C26H21F3N4O4/c1-32-13-18-22(17-8-7-14(9-19(17)32)10-33-11-16(12-33)25(34)35)31-36-23(18)24-20(26(27,28)29)21(30-37-24)15-5-3-2-4-6-15/h2-9,16H,10-13H2,1H3,(H,34,35)
InChIKeyXBNGANQQLGHIQK-UHFFFAOYSA-N
MW510.47 g/mol
LogP5.15
Rot. Bonds5

About 1-[[5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinolin-7-yl]methyl]azetidine-3-carboxylic acid

1-[[5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinolin-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67168536) has the molecular formula C26H21F3N4O4 and a molecular weight of 510.47 g/mol. Its IUPAC name is 1-[[5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinolin-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinolin-7-yl]methyl]azetidine-3-carboxylic acid
PubChem CID67168536
Molecular FormulaC26H21F3N4O4
Molecular Weight510.47 g/mol
Exact Mass510.15
IUPAC Name1-[[5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinolin-7-yl]methyl]azetidine-3-carboxylic acid
SMILESCN1Cc2c(noc2-c2onc(-c3ccccc3)c2C(F)(F)F)-c2ccc(CN3CC(C(=O)O)C3)cc21
InChIInChI=1S/C26H21F3N4O4/c1-32-13-18-22(17-8-7-14(9-19(17)32)10-33-11-16(12-33)25(34)35)31-36-23(18)24-20(26(27,28)29)21(30-37-24)15-5-3-2-4-6-15/h2-9,16H,10-13H2,1H3,(H,34,35)
InChIKeyXBNGANQQLGHIQK-UHFFFAOYSA-N
XLogP5.15
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinolin-7-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinolin-7-yl]methyl]azetidine-3-carboxylic acid (CID 67168536) is 1-[[5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinolin-7-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinolin-7-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinolin-7-yl]methyl]azetidine-3-carboxylic acid is CN1Cc2c(noc2-c2onc(-c3ccccc3)c2C(F)(F)F)-c2ccc(CN3CC(C(=O)O)C3)cc21.
What is the InChIKey of 1-[[5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinolin-7-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is XBNGANQQLGHIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4/c1-32-13-18-22(17-8-7-14(9-19(17)32)10-33-11-16(12-33)25(34)35)31-36-23(18)24-20(26(27,28)29)21(30-37-24)15-5-3-2-4-6-15/h2-9,16H,10-13H2,1H3,(H,34,35).
What are the key properties of 1-[[5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinolin-7-yl]methyl]azetidine-3-carboxylic acid?
1-[[5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinolin-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 510.47 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4H-[1,2]oxazolo[4,3-c]quinolin-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67168536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).