1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[[(3Z)-3-methoxyimino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C28H28FN5O6 — CID 53317983

About 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[[(3Z)-3-methoxyimino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[[(3Z)-3-methoxyimino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 53317983) has the molecular formula C28H28FN5O6 and a molecular weight of 549.56 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[[(3Z)-3-methoxyimino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[[(3Z)-3-methoxyimino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 53317983
• Molecular Formula: C28H28FN5O6
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.20
• IUPAC Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[[(3Z)-3-methoxyimino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CO/N=C1\C(=O)N(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2)c2ccccc21
• InChI: InChI=1S/C28H28FN5O6/c1-39-26-23-18(25(35)19(28(37)38)14-33(23)16-7-8-16)13-20(29)24(26)32-11-9-31(10-12-32)15-34-21-6-4-3-5-17(21)22(27(34)36)30-40-2/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,37,38)/b30-22-
• InChIKey: QNGGONKYXRXUEM-SWKFRHMKSA-N
• XLogP: 2.66
• TPSA: 116.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[[(3Z)-3-methoxyimino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[[(3Z)-3-methoxyimino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 53317983) is 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[[(3Z)-3-methoxyimino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[[(3Z)-3-methoxyimino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[[(3Z)-3-methoxyimino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CO/N=C1\C(=O)N(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2)c2ccccc21.

What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[[(3Z)-3-methoxyimino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is QNGGONKYXRXUEM-SWKFRHMKSA-N. The full InChI is InChI=1S/C28H28FN5O6/c1-39-26-23-18(25(35)19(28(37)38)14-33(23)16-7-8-16)13-20(29)24(26)32-11-9-31(10-12-32)15-34-21-6-4-3-5-17(21)22(27(34)36)30-40-2/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,37,38)/b30-22-.

What are the key properties of 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[[(3Z)-3-methoxyimino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[[(3Z)-3-methoxyimino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 549.56 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[[(3Z)-3-methoxyimino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 53317983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).