7-[(4aS,7aS)-1-[2-[3-(carbamoyldiazenyl)-5-fluoro-2-hydroxyindol-1-yl]ethyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C32H33F2N7O6 — CID 155526280

About 7-[(4aS,7aS)-1-[2-[3-(carbamoyldiazenyl)-5-fluoro-2-hydroxyindol-1-yl]ethyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[(4aS,7aS)-1-[2-[3-(carbamoyldiazenyl)-5-fluoro-2-hydroxyindol-1-yl]ethyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 155526280) has the molecular formula C32H33F2N7O6 and a molecular weight of 649.66 g/mol. Its IUPAC name is 7-[(4aS,7aS)-1-[2-[3-(carbamoyldiazenyl)-5-fluoro-2-hydroxyindol-1-yl]ethyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(4aS,7aS)-1-[2-[3-(carbamoyldiazenyl)-5-fluoro-2-hydroxyindol-1-yl]ethyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 155526280
• Molecular Formula: C32H33F2N7O6
• Molecular Weight: 649.66 g/mol
• Exact Mass: 649.25
• IUPAC Name: 7-[(4aS,7aS)-1-[2-[3-(carbamoyldiazenyl)-5-fluoro-2-hydroxyindol-1-yl]ethyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2C[C@@H]3CCCN(CCn4c(O)c(/N=N/C(N)=O)c5cc(F)ccc54)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C32H33F2N7O6/c1-47-29-26-20(28(42)21(31(44)45)14-41(26)18-5-6-18)12-22(34)27(29)39-13-16-3-2-8-38(24(16)15-39)9-10-40-23-7-4-17(33)11-19(23)25(30(40)43)36-37-32(35)46/h4,7,11-12,14,16,18,24,43H,2-3,5-6,8-10,13,15H2,1H3,(H2,35,46)(H,44,45)/b37-36+/t16-,24+/m0/s1
• InChIKey: MMOGTBHYENYBES-RASQULJHSA-N
• XLogP: 4.74
• TPSA: 167.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.66
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(4aS,7aS)-1-[2-[3-(carbamoyldiazenyl)-5-fluoro-2-hydroxyindol-1-yl]ethyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(4aS,7aS)-1-[2-[3-(carbamoyldiazenyl)-5-fluoro-2-hydroxyindol-1-yl]ethyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 155526280) is 7-[(4aS,7aS)-1-[2-[3-(carbamoyldiazenyl)-5-fluoro-2-hydroxyindol-1-yl]ethyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(4aS,7aS)-1-[2-[3-(carbamoyldiazenyl)-5-fluoro-2-hydroxyindol-1-yl]ethyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(4aS,7aS)-1-[2-[3-(carbamoyldiazenyl)-5-fluoro-2-hydroxyindol-1-yl]ethyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2C[C@@H]3CCCN(CCn4c(O)c(/N=N/C(N)=O)c5cc(F)ccc54)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[(4aS,7aS)-1-[2-[3-(carbamoyldiazenyl)-5-fluoro-2-hydroxyindol-1-yl]ethyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is MMOGTBHYENYBES-RASQULJHSA-N. The full InChI is InChI=1S/C32H33F2N7O6/c1-47-29-26-20(28(42)21(31(44)45)14-41(26)18-5-6-18)12-22(34)27(29)39-13-16-3-2-8-38(24(16)15-39)9-10-40-23-7-4-17(33)11-19(23)25(30(40)43)36-37-32(35)46/h4,7,11-12,14,16,18,24,43H,2-3,5-6,8-10,13,15H2,1H3,(H2,35,46)(H,44,45)/b37-36+/t16-,24+/m0/s1.

What are the key properties of 7-[(4aS,7aS)-1-[2-[3-(carbamoyldiazenyl)-5-fluoro-2-hydroxyindol-1-yl]ethyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[(4aS,7aS)-1-[2-[3-(carbamoyldiazenyl)-5-fluoro-2-hydroxyindol-1-yl]ethyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 649.66 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4aS,7aS)-1-[2-[3-(carbamoyldiazenyl)-5-fluoro-2-hydroxyindol-1-yl]ethyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 155526280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).