3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-fluoro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid

C27H17Cl2FN2O5 — CID 138675438

About 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-fluoro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid

3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-fluoro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid (PubChem CID 138675438) has the molecular formula C27H17Cl2FN2O5 and a molecular weight of 539.35 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-fluoro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-fluoro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
• PubChem CID: 138675438
• Molecular Formula: C27H17Cl2FN2O5
• Molecular Weight: 539.35 g/mol
• Exact Mass: 538.05
• IUPAC Name: 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-fluoro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1C(F)=C2
• InChI: InChI=1S/C27H17Cl2FN2O5/c28-17-2-1-3-18(29)23(17)24-16(26(37-32-24)13-4-5-13)12-35-22-9-8-20-25(31-22)19(30)10-14-6-7-15(27(33)34)11-21(14)36-20/h1-3,6-11,13H,4-5,12H2,(H,33,34)
• InChIKey: BBESGANVRPQFJB-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.35
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-fluoro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid?

The IUPAC name of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-fluoro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid (CID 138675438) is 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-fluoro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid.

What is the SMILES notation for 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-fluoro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid?

The canonical SMILES for 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-fluoro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid is O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1C(F)=C2.

What is the InChIKey of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-fluoro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid?

The InChIKey is BBESGANVRPQFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2FN2O5/c28-17-2-1-3-18(29)23(17)24-16(26(37-32-24)13-4-5-13)12-35-22-9-8-20-25(31-22)19(30)10-14-6-7-15(27(33)34)11-21(14)36-20/h1-3,6-11,13H,4-5,12H2,(H,33,34).

What are the key properties of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-fluoro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid?

3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-fluoro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid has a molecular weight of 539.35 g/mol, XLogP of 7.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-fluoro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid is sourced from PubChem (CID 138675438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).