5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid

C30H28F2N2O5 — CID 140625216

About 5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid

5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 140625216) has the molecular formula C30H28F2N2O5 and a molecular weight of 534.56 g/mol. Its IUPAC name is 5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid
• PubChem CID: 140625216
• Molecular Formula: C30H28F2N2O5
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.20
• IUPAC Name: 5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid
• SMILES: Cc1c(N2[C@@H]3CC[C@H]2CC(OCc2c(-c4c(F)cccc4F)noc2C2CC2)C3)ccc2oc(C(=O)O)cc12
• InChI: InChI=1S/C30H28F2N2O5/c1-15-20-13-26(30(35)36)38-25(20)10-9-24(15)34-17-7-8-18(34)12-19(11-17)37-14-21-28(33-39-29(21)16-5-6-16)27-22(31)3-2-4-23(27)32/h2-4,9-10,13,16-19H,5-8,11-12,14H2,1H3,(H,35,36)/t17-,18+,19?
• InChIKey: CKUMEQQWICNTNL-DFNIBXOVSA-N
• XLogP: 6.97
• TPSA: 88.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid?

The IUPAC name of 5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid (CID 140625216) is 5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid.

What is the SMILES notation for 5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid?

The canonical SMILES for 5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid is Cc1c(N2[C@@H]3CC[C@H]2CC(OCc2c(-c4c(F)cccc4F)noc2C2CC2)C3)ccc2oc(C(=O)O)cc12.

What is the InChIKey of 5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid?

The InChIKey is CKUMEQQWICNTNL-DFNIBXOVSA-N. The full InChI is InChI=1S/C30H28F2N2O5/c1-15-20-13-26(30(35)36)38-25(20)10-9-24(15)34-17-7-8-18(34)12-19(11-17)37-14-21-28(33-39-29(21)16-5-6-16)27-22(31)3-2-4-23(27)32/h2-4,9-10,13,16-19H,5-8,11-12,14H2,1H3,(H,35,36)/t17-,18+,19?.

What are the key properties of 5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid?

5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 534.56 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 140625216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).