6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-8-fluoro-4-hydroxyquinoline-3-carboperoxoic acid

C37H34F2N6O6 — CID 166494179

About 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-8-fluoro-4-hydroxyquinoline-3-carboperoxoic acid

6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-8-fluoro-4-hydroxyquinoline-3-carboperoxoic acid (PubChem CID 166494179) has the molecular formula C37H34F2N6O6 and a molecular weight of 696.71 g/mol. Its IUPAC name is 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-8-fluoro-4-hydroxyquinoline-3-carboperoxoic acid.

Molecular Properties

• Compound Name: 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-8-fluoro-4-hydroxyquinoline-3-carboperoxoic acid
• PubChem CID: 166494179
• Molecular Formula: C37H34F2N6O6
• Molecular Weight: 696.71 g/mol
• Exact Mass: 696.25
• IUPAC Name: 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-8-fluoro-4-hydroxyquinoline-3-carboperoxoic acid
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cc(F)c6ncc(C(=O)OO)c(O)c6c5)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C37H34F2N6O6/c1-43-33-28(9-22(12-31(33)50-2)36(47)44-16-23(38)13-24(40)17-44)42-35(43)30-11-20-6-5-19(10-29(20)45(30)15-18-3-4-18)21-7-25-32(27(39)8-21)41-14-26(34(25)46)37(48)51-49/h5-12,14,18,23-24,49H,3-4,13,15-17,40H2,1-2H3,(H,41,46)/t23-,24-/m1/s1
• InChIKey: RVMCXALEENFMPC-DNQXCXABSA-N
• XLogP: 5.81
• TPSA: 157.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.71
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-8-fluoro-4-hydroxyquinoline-3-carboperoxoic acid?

The IUPAC name of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-8-fluoro-4-hydroxyquinoline-3-carboperoxoic acid (CID 166494179) is 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-8-fluoro-4-hydroxyquinoline-3-carboperoxoic acid.

What is the SMILES notation for 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-8-fluoro-4-hydroxyquinoline-3-carboperoxoic acid?

The canonical SMILES for 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-8-fluoro-4-hydroxyquinoline-3-carboperoxoic acid is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cc(F)c6ncc(C(=O)OO)c(O)c6c5)cc4n3CC3CC3)n(C)c12.

What is the InChIKey of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-8-fluoro-4-hydroxyquinoline-3-carboperoxoic acid?

The InChIKey is RVMCXALEENFMPC-DNQXCXABSA-N. The full InChI is InChI=1S/C37H34F2N6O6/c1-43-33-28(9-22(12-31(33)50-2)36(47)44-16-23(38)13-24(40)17-44)42-35(43)30-11-20-6-5-19(10-29(20)45(30)15-18-3-4-18)21-7-25-32(27(39)8-21)41-14-26(34(25)46)37(48)51-49/h5-12,14,18,23-24,49H,3-4,13,15-17,40H2,1-2H3,(H,41,46)/t23-,24-/m1/s1.

What are the key properties of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-8-fluoro-4-hydroxyquinoline-3-carboperoxoic acid?

6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-8-fluoro-4-hydroxyquinoline-3-carboperoxoic acid has a molecular weight of 696.71 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-8-fluoro-4-hydroxyquinoline-3-carboperoxoic acid is sourced from PubChem (CID 166494179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).