6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-8-fluoro-4-oxo-1H-quinoline-3-carboxylic acid

C37H34FN7O5 — CID 166493399

About 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-8-fluoro-4-oxo-1H-quinoline-3-carboxylic acid

6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-8-fluoro-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 166493399) has the molecular formula C37H34FN7O5 and a molecular weight of 675.72 g/mol. Its IUPAC name is 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-8-fluoro-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-8-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
• PubChem CID: 166493399
• Molecular Formula: C37H34FN7O5
• Molecular Weight: 675.72 g/mol
• Exact Mass: 675.26
• IUPAC Name: 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-8-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cc(F)c6[nH]cc(C(=O)O)c(=O)c6c5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C37H34FN7O5/c1-43-32-26(11-21(13-29(32)50-2)36(47)45-16-19-6-8-27(45)30(19)39)42-35(43)28-12-18-5-7-25(41-34(18)44(28)15-17-3-4-17)20-9-22-31(24(38)10-20)40-14-23(33(22)46)37(48)49/h5,7,9-14,17,19,27,30H,3-4,6,8,15-16,39H2,1-2H3,(H,40,46)(H,48,49)/t19?,27?,30-/m1/s1
• InChIKey: UHKKEMITSMSUDM-HJXGAIAJSA-N
• XLogP: 4.92
• TPSA: 161.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.72
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-8-fluoro-4-oxo-1H-quinoline-3-carboxylic acid?

The IUPAC name of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-8-fluoro-4-oxo-1H-quinoline-3-carboxylic acid (CID 166493399) is 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-8-fluoro-4-oxo-1H-quinoline-3-carboxylic acid.

What is the SMILES notation for 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-8-fluoro-4-oxo-1H-quinoline-3-carboxylic acid?

The canonical SMILES for 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-8-fluoro-4-oxo-1H-quinoline-3-carboxylic acid is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cc(F)c6[nH]cc(C(=O)O)c(=O)c6c5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-8-fluoro-4-oxo-1H-quinoline-3-carboxylic acid?

The InChIKey is UHKKEMITSMSUDM-HJXGAIAJSA-N. The full InChI is InChI=1S/C37H34FN7O5/c1-43-32-26(11-21(13-29(32)50-2)36(47)45-16-19-6-8-27(45)30(19)39)42-35(43)28-12-18-5-7-25(41-34(18)44(28)15-17-3-4-17)20-9-22-31(24(38)10-20)40-14-23(33(22)46)37(48)49/h5,7,9-14,17,19,27,30H,3-4,6,8,15-16,39H2,1-2H3,(H,40,46)(H,48,49)/t19?,27?,30-/m1/s1.

What are the key properties of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-8-fluoro-4-oxo-1H-quinoline-3-carboxylic acid?

6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-8-fluoro-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 675.72 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-8-fluoro-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 166493399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).