3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid;3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid

C148H127Cl3F2N10O25 — CID 159572525

About 3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid;3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid

3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid;3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid (PubChem CID 159572525) has the molecular formula C148H127Cl3F2N10O25 and a molecular weight of 2590.04 g/mol. Its IUPAC name is 3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid;3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid;3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid
• PubChem CID: 159572525
• Molecular Formula: C148H127Cl3F2N10O25
• Molecular Weight: 2590.04 g/mol
• Exact Mass: 2586.80
• IUPAC Name: 3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid;3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid
• SMILES: Cc1cc(F)cc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(n1)C1(CC1)Cc1ccc(C(=O)O)cc1O2.Cc1cc(F)cc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(n1)CCc1ccc(C(=O)O)cc1O2.Cc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(n1)C(C)(C)Cc1ccc(C(=O)O)cc1O2.Cc1ccccc1-c1noc(C2CC2)c1COc1ccc2c(n1)C(C)(C)Cc1ccc(C(=O)O)cc1O2.Cc1ccccc1-c1noc(C2CC2)c1COc1ccc2c(n1)C1(CC1)Cc1ccc(C(=O)O)cc1O2
• InChI: InChI=1S/C30H24ClFN2O5.C30H27ClN2O5.C30H26N2O5.C30H28N2O5.C28H22ClFN2O5/c1-15-10-19(32)12-21(31)25(15)26-20(27(39-34-26)16-2-3-16)14-37-24-7-6-22-28(33-24)30(8-9-30)13-18-5-4-17(29(35)36)11-23(18)38-22;1-16-5-4-6-21(31)25(16)26-20(27(38-33-26)17-7-8-17)15-36-24-12-11-22-28(32-24)30(2,3)14-19-10-9-18(29(34)35)13-23(19)37-22;1-17-4-2-3-5-21(17)26-22(27(37-32-26)18-6-7-18)16-35-25-11-10-23-28(31-25)30(12-13-30)15-20-9-8-19(29(33)34)14-24(20)36-23;1-17-6-4-5-7-21(17)26-22(27(37-32-26)18-8-9-18)16-35-25-13-12-23-28(31-25)30(2,3)15-20-11-10-19(29(33)34)14-24(20)36-23;1-14-10-18(30)12-20(29)25(14)26-19(27(37-32-26)16-3-4-16)13-35-24-9-8-22-21(31-24)7-6-15-2-5-17(28(33)34)11-23(15)36-22/h4-7,10-12,16H,2-3,8-9,13-14H2,1H3,(H,35,36);4-6,9-13,17H,7-8,14-15H2,1-3H3,(H,34,35);2-5,8-11,14,18H,6-7,12-13,15-16H2,1H3,(H,33,34);4-7,10-14,18H,8-9,15-16H2,1-3H3,(H,33,34);2,5,8-12,16H,3-4,6-7,13H2,1H3,(H,33,34)
• InChIKey: MHZPRZQMEOZJHR-UHFFFAOYSA-N
• XLogP: 35.14
• TPSA: 473.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2590.04
LogP ≤ 5	35.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid;3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid?

The IUPAC name of 3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid;3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid (CID 159572525) is 3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid;3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid.

What is the SMILES notation for 3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid;3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid?

The canonical SMILES for 3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid;3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid is Cc1cc(F)cc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(n1)C1(CC1)Cc1ccc(C(=O)O)cc1O2.Cc1cc(F)cc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(n1)CCc1ccc(C(=O)O)cc1O2.Cc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(n1)C(C)(C)Cc1ccc(C(=O)O)cc1O2.Cc1ccccc1-c1noc(C2CC2)c1COc1ccc2c(n1)C(C)(C)Cc1ccc(C(=O)O)cc1O2.Cc1ccccc1-c1noc(C2CC2)c1COc1ccc2c(n1)C1(CC1)Cc1ccc(C(=O)O)cc1O2.

What is the InChIKey of 3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid;3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid?

The InChIKey is MHZPRZQMEOZJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClFN2O5.C30H27ClN2O5.C30H26N2O5.C30H28N2O5.C28H22ClFN2O5/c1-15-10-19(32)12-21(31)25(15)26-20(27(39-34-26)16-2-3-16)14-37-24-7-6-22-28(33-24)30(8-9-30)13-18-5-4-17(29(35)36)11-23(18)38-22;1-16-5-4-6-21(31)25(16)26-20(27(38-33-26)17-7-8-17)15-36-24-12-11-22-28(32-24)30(2,3)14-19-10-9-18(29(34)35)13-23(19)37-22;1-17-4-2-3-5-21(17)26-22(27(37-32-26)18-6-7-18)16-35-25-11-10-23-28(31-25)30(12-13-30)15-20-9-8-19(29(33)34)14-24(20)36-23;1-17-6-4-5-7-21(17)26-22(27(37-32-26)18-8-9-18)16-35-25-13-12-23-28(31-25)30(2,3)15-20-11-10-19(29(33)34)14-24(20)36-23;1-14-10-18(30)12-20(29)25(14)26-19(27(37-32-26)16-3-4-16)13-35-24-9-8-22-21(31-24)7-6-15-2-5-17(28(33)34)11-23(15)36-22/h4-7,10-12,16H,2-3,8-9,13-14H2,1H3,(H,35,36);4-6,9-13,17H,7-8,14-15H2,1-3H3,(H,34,35);2-5,8-11,14,18H,6-7,12-13,15-16H2,1H3,(H,33,34);4-7,10-14,18H,8-9,15-16H2,1-3H3,(H,33,34);2,5,8-12,16H,3-4,6-7,13H2,1H3,(H,33,34).

What are the key properties of 3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid;3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid?

3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid;3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid has a molecular weight of 2590.04 g/mol, XLogP of 35.14, 30 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid;3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid is sourced from PubChem (CID 159572525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).