1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-(methylamino)-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C26H31F2N3O5 — CID 58344394

About 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-(methylamino)-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-(methylamino)-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 58344394) has the molecular formula C26H31F2N3O5 and a molecular weight of 503.55 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-(methylamino)-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-(methylamino)-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 58344394
• Molecular Formula: C26H31F2N3O5
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.22
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-(methylamino)-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: CN[C@@H](C)C(=O)CC/C(F)=C1/CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1
• InChI: InChI=1S/C26H31F2N3O5/c1-14(29-2)21(32)9-8-19(27)15-5-4-10-30(12-15)23-20(28)11-17-22(25(23)36-3)31(16-6-7-16)13-18(24(17)33)26(34)35/h11,13-14,16,29H,4-10,12H2,1-3H3,(H,34,35)/b19-15+/t14-/m0/s1
• InChIKey: QFTWDLSRDMMWQP-PTJLRZKYSA-N
• XLogP: 3.96
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-(methylamino)-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-(methylamino)-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 58344394) is 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-(methylamino)-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-(methylamino)-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-(methylamino)-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is CN[C@@H](C)C(=O)CC/C(F)=C1/CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-(methylamino)-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is QFTWDLSRDMMWQP-PTJLRZKYSA-N. The full InChI is InChI=1S/C26H31F2N3O5/c1-14(29-2)21(32)9-8-19(27)15-5-4-10-30(12-15)23-20(28)11-17-22(25(23)36-3)31(16-6-7-16)13-18(24(17)33)26(34)35/h11,13-14,16,29H,4-10,12H2,1-3H3,(H,34,35)/b19-15+/t14-/m0/s1.

What are the key properties of 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-(methylamino)-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-(methylamino)-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 503.55 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-(methylamino)-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 58344394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).