1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C30H37F2N3O7 — CID 58344424

About 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 58344424) has the molecular formula C30H37F2N3O7 and a molecular weight of 589.64 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 58344424
• Molecular Formula: C30H37F2N3O7
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.26
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCC/C(=C(\F)CCC(=O)[C@H](C)NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C30H37F2N3O7/c1-16(33-29(40)42-30(2,3)4)23(36)11-10-21(31)17-7-6-12-34(14-17)25-22(32)13-19-24(27(25)41-5)35(18-8-9-18)15-20(26(19)37)28(38)39/h13,15-16,18H,6-12,14H2,1-5H3,(H,33,40)(H,38,39)/b21-17+/t16-/m0/s1
• InChIKey: YPTLTRXTRKBLNN-HGSNWSKYSA-N
• XLogP: 5.27
• TPSA: 127.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 58344424) is 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCC/C(=C(\F)CCC(=O)[C@H](C)NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YPTLTRXTRKBLNN-HGSNWSKYSA-N. The full InChI is InChI=1S/C30H37F2N3O7/c1-16(33-29(40)42-30(2,3)4)23(36)11-10-21(31)17-7-6-12-34(14-17)25-22(32)13-19-24(27(25)41-5)35(18-8-9-18)15-20(26(19)37)28(38)39/h13,15-16,18H,6-12,14H2,1-5H3,(H,33,40)(H,38,39)/b21-17+/t16-/m0/s1.

What are the key properties of 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 589.64 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 58344424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).