1-cyclopropyl-7-[(3E)-3-[2-[[(2S)-2,6-diaminohexanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C27H35F2N5O5 — CID 67311241

About 1-cyclopropyl-7-[(3E)-3-[2-[[(2S)-2,6-diaminohexanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[(3E)-3-[2-[[(2S)-2,6-diaminohexanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 67311241) has the molecular formula C27H35F2N5O5 and a molecular weight of 547.60 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(3E)-3-[2-[[(2S)-2,6-diaminohexanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[(3E)-3-[2-[[(2S)-2,6-diaminohexanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 67311241
• Molecular Formula: C27H35F2N5O5
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.26
• IUPAC Name: 1-cyclopropyl-7-[(3E)-3-[2-[[(2S)-2,6-diaminohexanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCC/C(=C(\F)CNC(=O)[C@@H](N)CCCCN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C27H35F2N5O5/c1-39-25-22-17(24(35)18(27(37)38)14-34(22)16-7-8-16)11-19(28)23(25)33-10-4-5-15(13-33)20(29)12-32-26(36)21(31)6-2-3-9-30/h11,14,16,21H,2-10,12-13,30-31H2,1H3,(H,32,36)(H,37,38)/b20-15+/t21-/m0/s1
• InChIKey: YTTIBLMCOGLVAQ-MEPUESOJSA-N
• XLogP: 2.58
• TPSA: 152.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
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-[2-[[(2S)-2,6-diaminohexanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[(3E)-3-[2-[[(2S)-2,6-diaminohexanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 67311241) is 1-cyclopropyl-7-[(3E)-3-[2-[[(2S)-2,6-diaminohexanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[(3E)-3-[2-[[(2S)-2,6-diaminohexanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[(3E)-3-[2-[[(2S)-2,6-diaminohexanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCC/C(=C(\F)CNC(=O)[C@@H](N)CCCCN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-7-[(3E)-3-[2-[[(2S)-2,6-diaminohexanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YTTIBLMCOGLVAQ-MEPUESOJSA-N. The full InChI is InChI=1S/C27H35F2N5O5/c1-39-25-22-17(24(35)18(27(37)38)14-34(22)16-7-8-16)11-19(28)23(25)33-10-4-5-15(13-33)20(29)12-32-26(36)21(31)6-2-3-9-30/h11,14,16,21H,2-10,12-13,30-31H2,1H3,(H,32,36)(H,37,38)/b20-15+/t21-/m0/s1.

What are the key properties of 1-cyclopropyl-7-[(3E)-3-[2-[[(2S)-2,6-diaminohexanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[(3E)-3-[2-[[(2S)-2,6-diaminohexanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 547.60 g/mol, XLogP of 2.58, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[(3E)-3-[2-[[(2S)-2,6-diaminohexanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 67311241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).