2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-1,3-benzoxazole-6-carboxylic acid

C29H26Cl2FN3O5 — CID 130225202

About 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-1,3-benzoxazole-6-carboxylic acid

2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 130225202) has the molecular formula C29H26Cl2FN3O5 and a molecular weight of 586.45 g/mol. Its IUPAC name is 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-1,3-benzoxazole-6-carboxylic acid
• PubChem CID: 130225202
• Molecular Formula: C29H26Cl2FN3O5
• Molecular Weight: 586.45 g/mol
• Exact Mass: 585.12
• IUPAC Name: 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-1,3-benzoxazole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(N3CC4(CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)C[C@H]3CF)oc2c1
• InChI: InChI=1S/C29H26Cl2FN3O5/c30-20-2-1-3-21(31)24(20)25-19(26(40-34-25)15-4-5-15)13-38-18-10-29(11-18)9-17(12-32)35(14-29)28-33-22-7-6-16(27(36)37)8-23(22)39-28/h1-3,6-8,15,17-18H,4-5,9-14H2,(H,36,37)/t17-,18?,29?/m0/s1
• InChIKey: UURDUFWRELEDCO-XNSWBKEBSA-N
• XLogP: 7.28
• TPSA: 101.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.45
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-1,3-benzoxazole-6-carboxylic acid?

The IUPAC name of 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-1,3-benzoxazole-6-carboxylic acid (CID 130225202) is 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-1,3-benzoxazole-6-carboxylic acid.

What is the SMILES notation for 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-1,3-benzoxazole-6-carboxylic acid?

The canonical SMILES for 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(N3CC4(CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)C[C@H]3CF)oc2c1.

What is the InChIKey of 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-1,3-benzoxazole-6-carboxylic acid?

The InChIKey is UURDUFWRELEDCO-XNSWBKEBSA-N. The full InChI is InChI=1S/C29H26Cl2FN3O5/c30-20-2-1-3-21(31)24(20)25-19(26(40-34-25)15-4-5-15)13-38-18-10-29(11-18)9-17(12-32)35(14-29)28-33-22-7-6-16(27(36)37)8-23(22)39-28/h1-3,6-8,15,17-18H,4-5,9-14H2,(H,36,37)/t17-,18?,29?/m0/s1.

What are the key properties of 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-1,3-benzoxazole-6-carboxylic acid?

2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 586.45 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7S)-2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-(fluoromethyl)-6-azaspiro[3.4]octan-6-yl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 130225202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).