1-cyclopropyl-7-[(3E)-3-[(5S)-5,9-diamino-1-fluoro-4-oxononylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride

C28H38Cl2F2N4O5 — CID 160803142

About 1-cyclopropyl-7-[(3E)-3-[(5S)-5,9-diamino-1-fluoro-4-oxononylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride

1-cyclopropyl-7-[(3E)-3-[(5S)-5,9-diamino-1-fluoro-4-oxononylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride (PubChem CID 160803142) has the molecular formula C28H38Cl2F2N4O5 and a molecular weight of 619.54 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(3E)-3-[(5S)-5,9-diamino-1-fluoro-4-oxononylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[(3E)-3-[(5S)-5,9-diamino-1-fluoro-4-oxononylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride
• PubChem CID: 160803142
• Molecular Formula: C28H38Cl2F2N4O5
• Molecular Weight: 619.54 g/mol
• Exact Mass: 618.22
• IUPAC Name: 1-cyclopropyl-7-[(3E)-3-[(5S)-5,9-diamino-1-fluoro-4-oxononylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride
• SMILES: COc1c(N2CCC/C(=C(\F)CCC(=O)[C@@H](N)CCCCN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl.Cl
• InChI: InChI=1S/C28H36F2N4O5.2ClH/c1-39-27-24-18(26(36)19(28(37)38)15-34(24)17-7-8-17)13-21(30)25(27)33-12-4-5-16(14-33)20(29)9-10-23(35)22(32)6-2-3-11-31;;/h13,15,17,22H,2-12,14,31-32H2,1H3,(H,37,38);2*1H/b20-16+;;/t22-;;/m0../s1
• InChIKey: ZWMRIJNKRNIWSE-GHWFRJODSA-N
• XLogP: 4.66
• TPSA: 140.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.54
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[(3E)-3-[(5S)-5,9-diamino-1-fluoro-4-oxononylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride?

The IUPAC name of 1-cyclopropyl-7-[(3E)-3-[(5S)-5,9-diamino-1-fluoro-4-oxononylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride (CID 160803142) is 1-cyclopropyl-7-[(3E)-3-[(5S)-5,9-diamino-1-fluoro-4-oxononylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride.

What is the SMILES notation for 1-cyclopropyl-7-[(3E)-3-[(5S)-5,9-diamino-1-fluoro-4-oxononylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride?

The canonical SMILES for 1-cyclopropyl-7-[(3E)-3-[(5S)-5,9-diamino-1-fluoro-4-oxononylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride is COc1c(N2CCC/C(=C(\F)CCC(=O)[C@@H](N)CCCCN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl.Cl.

What is the InChIKey of 1-cyclopropyl-7-[(3E)-3-[(5S)-5,9-diamino-1-fluoro-4-oxononylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride?

The InChIKey is ZWMRIJNKRNIWSE-GHWFRJODSA-N. The full InChI is InChI=1S/C28H36F2N4O5.2ClH/c1-39-27-24-18(26(36)19(28(37)38)15-34(24)17-7-8-17)13-21(30)25(27)33-12-4-5-16(14-33)20(29)9-10-23(35)22(32)6-2-3-11-31;;/h13,15,17,22H,2-12,14,31-32H2,1H3,(H,37,38);2*1H/b20-16+;;/t22-;;/m0../s1.

What are the key properties of 1-cyclopropyl-7-[(3E)-3-[(5S)-5,9-diamino-1-fluoro-4-oxononylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride?

1-cyclopropyl-7-[(3E)-3-[(5S)-5,9-diamino-1-fluoro-4-oxononylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride has a molecular weight of 619.54 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[(3E)-3-[(5S)-5,9-diamino-1-fluoro-4-oxononylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 160803142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).