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

C32H42F2N4O7 — CID 58344391

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

1-cyclopropyl-7-[(3E)-3-[(5S)-6-(dimethylamino)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 58344391) has the molecular formula C32H42F2N4O7 and a molecular weight of 632.71 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(3E)-3-[(5S)-6-(dimethylamino)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[(3E)-3-[(5S)-6-(dimethylamino)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 58344391
• Molecular Formula: C32H42F2N4O7
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.30
• IUPAC Name: 1-cyclopropyl-7-[(3E)-3-[(5S)-6-(dimethylamino)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCC/C(=C(\F)CCC(=O)[C@H](CN(C)C)NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C32H42F2N4O7/c1-32(2,3)45-31(43)35-24(17-36(4)5)25(39)12-11-22(33)18-8-7-13-37(15-18)27-23(34)14-20-26(29(27)44-6)38(19-9-10-19)16-21(28(20)40)30(41)42/h14,16,19,24H,7-13,15,17H2,1-6H3,(H,35,43)(H,41,42)/b22-18+/t24-/m0/s1
• InChIKey: QABDFGBHDHFLIV-HCYCUYITSA-N
• XLogP: 4.81
• TPSA: 130.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-7-[(3E)-3-[(5S)-6-(dimethylamino)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 58344391) is 1-cyclopropyl-7-[(3E)-3-[(5S)-6-(dimethylamino)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-7-[(3E)-3-[(5S)-6-(dimethylamino)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCC/C(=C(\F)CCC(=O)[C@H](CN(C)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-7-[(3E)-3-[(5S)-6-(dimethylamino)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is QABDFGBHDHFLIV-HCYCUYITSA-N. The full InChI is InChI=1S/C32H42F2N4O7/c1-32(2,3)45-31(43)35-24(17-36(4)5)25(39)12-11-22(33)18-8-7-13-37(15-18)27-23(34)14-20-26(29(27)44-6)38(19-9-10-19)16-21(28(20)40)30(41)42/h14,16,19,24H,7-13,15,17H2,1-6H3,(H,35,43)(H,41,42)/b22-18+/t24-/m0/s1.

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

1-cyclopropyl-7-[(3E)-3-[(5S)-6-(dimethylamino)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 632.71 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[(3E)-3-[(5S)-6-(dimethylamino)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 58344391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).