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

C28H22Cl2N2O5 — CID 138675437

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

3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid (PubChem CID 138675437) has the molecular formula C28H22Cl2N2O5 and a molecular weight of 537.40 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-methyl-5,6-dihydro-[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-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
• PubChem CID: 138675437
• Molecular Formula: C28H22Cl2N2O5
• Molecular Weight: 537.40 g/mol
• Exact Mass: 536.09
• IUPAC Name: 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
• SMILES: CC1Cc2ccc(C(=O)O)cc2Oc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc21
• InChI: InChI=1S/C28H22Cl2N2O5/c1-14-11-16-7-8-17(28(33)34)12-22(16)36-21-9-10-23(31-25(14)21)35-13-18-26(32-37-27(18)15-5-6-15)24-19(29)3-2-4-20(24)30/h2-4,7-10,12,14-15H,5-6,11,13H2,1H3,(H,33,34)
• InChIKey: ZSGKCBJKVYQMFL-UHFFFAOYSA-N
• XLogP: 7.65
• 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	537.40
LogP ≤ 5	7.65
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-methyl-5,6-dihydro-[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-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid (CID 138675437) is 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-methyl-5,6-dihydro-[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-methyl-5,6-dihydro-[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-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid is CC1Cc2ccc(C(=O)O)cc2Oc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc21.

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

The InChIKey is ZSGKCBJKVYQMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O5/c1-14-11-16-7-8-17(28(33)34)12-22(16)36-21-9-10-23(31-25(14)21)35-13-18-26(32-37-27(18)15-5-6-15)24-19(29)3-2-4-20(24)30/h2-4,7-10,12,14-15H,5-6,11,13H2,1H3,(H,33,34).

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

3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid has a molecular weight of 537.40 g/mol, XLogP of 7.65, 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-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid is sourced from PubChem (CID 138675437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).