6-[2-[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid

C30H24Cl2FN3O3 — CID 138592031

About 6-[2-[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid

6-[2-[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid (PubChem CID 138592031) has the molecular formula C30H24Cl2FN3O3 and a molecular weight of 564.44 g/mol. Its IUPAC name is 6-[2-[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid
• PubChem CID: 138592031
• Molecular Formula: C30H24Cl2FN3O3
• Molecular Weight: 564.44 g/mol
• Exact Mass: 563.12
• IUPAC Name: 6-[2-[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid
• SMILES: O=C(O)c1ccc2cc(N3CCC4(C=C(c5c(-c6c(Cl)cc(F)cc6Cl)noc5C5CC5)C4)CC3)ccc2n1
• InChI: InChI=1S/C30H24Cl2FN3O3/c31-21-12-19(33)13-22(32)26(21)27-25(28(39-35-27)16-1-2-16)18-14-30(15-18)7-9-36(10-8-30)20-4-6-23-17(11-20)3-5-24(34-23)29(37)38/h3-6,11-14,16H,1-2,7-10,15H2,(H,37,38)
• InChIKey: DNHONPYJPUPDJP-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.44
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid?

The IUPAC name of 6-[2-[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid (CID 138592031) is 6-[2-[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid.

What is the SMILES notation for 6-[2-[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid?

The canonical SMILES for 6-[2-[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid is O=C(O)c1ccc2cc(N3CCC4(C=C(c5c(-c6c(Cl)cc(F)cc6Cl)noc5C5CC5)C4)CC3)ccc2n1.

What is the InChIKey of 6-[2-[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid?

The InChIKey is DNHONPYJPUPDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2FN3O3/c31-21-12-19(33)13-22(32)26(21)27-25(28(39-35-27)16-1-2-16)18-14-30(15-18)7-9-36(10-8-30)20-4-6-23-17(11-20)3-5-24(34-23)29(37)38/h3-6,11-14,16H,1-2,7-10,15H2,(H,37,38).

What are the key properties of 6-[2-[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid?

6-[2-[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid has a molecular weight of 564.44 g/mol, XLogP of 7.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]quinoline-2-carboxylic acid is sourced from PubChem (CID 138592031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).