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

C25H19F3N4O4 — CID 67167963

IUPAC1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydro-[1,2]oxazolo[5,4-f]quinolin-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(n2)CCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIInChI=1S/C25H19F3N4O4/c26-25(27,28)19-21(31-35-22(19)13-4-2-1-3-5-13)20-17-8-9-18-16(23(17)36-30-20)7-6-15(29-18)12-32-10-14(11-32)24(33)34/h1-7,14H,8-12H2,(H,33,34)
InChIKeyGNTUTCMAJRUOQT-UHFFFAOYSA-N
MW496.45 g/mol
LogP4.69
Rot. Bonds5

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

1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydro-[1,2]oxazolo[5,4-f]quinolin-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67167963) has the molecular formula C25H19F3N4O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydro-[1,2]oxazolo[5,4-f]quinolin-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydro-[1,2]oxazolo[5,4-f]quinolin-7-yl]methyl]azetidine-3-carboxylic acid
PubChem CID67167963
Molecular FormulaC25H19F3N4O4
Molecular Weight496.45 g/mol
Exact Mass496.14
IUPAC Name1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydro-[1,2]oxazolo[5,4-f]quinolin-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(n2)CCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIInChI=1S/C25H19F3N4O4/c26-25(27,28)19-21(31-35-22(19)13-4-2-1-3-5-13)20-17-8-9-18-16(23(17)36-30-20)7-6-15(29-18)12-32-10-14(11-32)24(33)34/h1-7,14H,8-12H2,(H,33,34)
InChIKeyGNTUTCMAJRUOQT-UHFFFAOYSA-N
XLogP4.69
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydro-[1,2]oxazolo[5,4-f]quinolin-7-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydro-[1,2]oxazolo[5,4-f]quinolin-7-yl]methyl]azetidine-3-carboxylic acid (CID 67167963) is 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydro-[1,2]oxazolo[5,4-f]quinolin-7-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydro-[1,2]oxazolo[5,4-f]quinolin-7-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydro-[1,2]oxazolo[5,4-f]quinolin-7-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc3c(n2)CCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1.
What is the InChIKey of 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydro-[1,2]oxazolo[5,4-f]quinolin-7-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is GNTUTCMAJRUOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4/c26-25(27,28)19-21(31-35-22(19)13-4-2-1-3-5-13)20-17-8-9-18-16(23(17)36-30-20)7-6-15(29-18)12-32-10-14(11-32)24(33)34/h1-7,14H,8-12H2,(H,33,34).
What are the key properties of 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydro-[1,2]oxazolo[5,4-f]quinolin-7-yl]methyl]azetidine-3-carboxylic acid?
1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydro-[1,2]oxazolo[5,4-f]quinolin-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 496.45 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydro-[1,2]oxazolo[5,4-f]quinolin-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67167963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).