1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-5-carboxylic acid

C30H28Cl2FN3O5 — CID 175741363

About 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-5-carboxylic acid

1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-5-carboxylic acid (PubChem CID 175741363) has the molecular formula C30H28Cl2FN3O5 and a molecular weight of 600.47 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-5-carboxylic acid
• PubChem CID: 175741363
• Molecular Formula: C30H28Cl2FN3O5
• Molecular Weight: 600.47 g/mol
• Exact Mass: 599.14
• IUPAC Name: 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CCN2C(=O)N1[C@@H]2CC[C@H]1CC(OCc1c(-c3c(Cl)cc(F)cc3Cl)noc1C1CC1)C2
• InChI: InChI=1S/C30H28Cl2FN3O5/c31-23-10-18(33)11-24(32)26(23)27-22(28(41-34-27)15-1-2-15)14-40-21-12-19-4-5-20(13-21)36(19)30(39)35-8-7-16-9-17(29(37)38)3-6-25(16)35/h3,6,9-11,15,19-21H,1-2,4-5,7-8,12-14H2,(H,37,38)/t19-,20+,21?
• InChIKey: MNCBPJYPPUAIFW-WCRBZPEASA-N
• XLogP: 7.06
• TPSA: 96.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.47
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-5-carboxylic acid?

The IUPAC name of 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-5-carboxylic acid (CID 175741363) is 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-5-carboxylic acid.

What is the SMILES notation for 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-5-carboxylic acid?

The canonical SMILES for 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CCN2C(=O)N1[C@@H]2CC[C@H]1CC(OCc1c(-c3c(Cl)cc(F)cc3Cl)noc1C1CC1)C2.

What is the InChIKey of 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-5-carboxylic acid?

The InChIKey is MNCBPJYPPUAIFW-WCRBZPEASA-N. The full InChI is InChI=1S/C30H28Cl2FN3O5/c31-23-10-18(33)11-24(32)26(23)27-22(28(41-34-27)15-1-2-15)14-40-21-12-19-4-5-20(13-21)36(19)30(39)35-8-7-16-9-17(29(37)38)3-6-25(16)35/h3,6,9-11,15,19-21H,1-2,4-5,7-8,12-14H2,(H,37,38)/t19-,20+,21?.

What are the key properties of 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-5-carboxylic acid?

1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 600.47 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 175741363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).