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

C31H41F2N5O7 — CID 67311567

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

1-cyclopropyl-7-[(3E)-3-[2-[[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 67311567) has the molecular formula C31H41F2N5O7 and a molecular weight of 633.69 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(3E)-3-[2-[[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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-[[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 67311567
• Molecular Formula: C31H41F2N5O7
• Molecular Weight: 633.69 g/mol
• Exact Mass: 633.30
• IUPAC Name: 1-cyclopropyl-7-[(3E)-3-[2-[[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCC/C(=C(\F)CNC(=O)C(CN(C)C)NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C31H41F2N5O7/c1-31(2,3)45-30(43)35-23(16-36(4)5)28(40)34-13-22(33)17-8-7-11-37(14-17)25-21(32)12-19-24(27(25)44-6)38(18-9-10-18)15-20(26(19)39)29(41)42/h12,15,18,23H,7-11,13-14,16H2,1-6H3,(H,34,40)(H,35,43)(H,41,42)/b22-17+
• InChIKey: JCRAUTBSDIKKJU-OQKWZONESA-N
• XLogP: 3.58
• TPSA: 142.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.69
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[(3E)-3-[2-[[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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-[[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 67311567) is 1-cyclopropyl-7-[(3E)-3-[2-[[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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-[[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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-[[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCC/C(=C(\F)CNC(=O)C(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-[2-[[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JCRAUTBSDIKKJU-OQKWZONESA-N. The full InChI is InChI=1S/C31H41F2N5O7/c1-31(2,3)45-30(43)35-23(16-36(4)5)28(40)34-13-22(33)17-8-7-11-37(14-17)25-21(32)12-19-24(27(25)44-6)38(18-9-10-18)15-20(26(19)39)29(41)42/h12,15,18,23H,7-11,13-14,16H2,1-6H3,(H,34,40)(H,35,43)(H,41,42)/b22-17+.

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

1-cyclopropyl-7-[(3E)-3-[2-[[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 633.69 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[(3E)-3-[2-[[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 67311567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).