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

C29H36F2N4O7 — CID 67311891

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

1-cyclopropyl-6-fluoro-7-[(3E)-3-[1-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 67311891) has the molecular formula C29H36F2N4O7 and a molecular weight of 590.62 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[(3E)-3-[1-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[(3E)-3-[1-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 67311891
• Molecular Formula: C29H36F2N4O7
• Molecular Weight: 590.62 g/mol
• Exact Mass: 590.26
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[(3E)-3-[1-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCC/C(=C(\F)CNC(=O)C(C)NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C29H36F2N4O7/c1-15(33-28(40)42-29(2,3)4)26(37)32-12-21(31)16-7-6-10-34(13-16)23-20(30)11-18-22(25(23)41-5)35(17-8-9-17)14-19(24(18)36)27(38)39/h11,14-15,17H,6-10,12-13H2,1-5H3,(H,32,37)(H,33,40)(H,38,39)/b21-16+
• InChIKey: YHNIIDDGEFYZFN-LTGZKZEYSA-N
• XLogP: 4.04
• TPSA: 139.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.62
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[(3E)-3-[1-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 67311891) is 1-cyclopropyl-6-fluoro-7-[(3E)-3-[1-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[(3E)-3-[1-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCC/C(=C(\F)CNC(=O)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-6-fluoro-7-[(3E)-3-[1-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YHNIIDDGEFYZFN-LTGZKZEYSA-N. The full InChI is InChI=1S/C29H36F2N4O7/c1-15(33-28(40)42-29(2,3)4)26(37)32-12-21(31)16-7-6-10-34(13-16)23-20(30)11-18-22(25(23)41-5)35(17-8-9-17)14-19(24(18)36)27(38)39/h11,14-15,17H,6-10,12-13H2,1-5H3,(H,32,37)(H,33,40)(H,38,39)/b21-16+.

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

1-cyclopropyl-6-fluoro-7-[(3E)-3-[1-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 590.62 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[(3E)-3-[1-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 67311891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).