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

C32H41F2N5O8 — CID 67312476

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

1-cyclopropyl-6-fluoro-7-[3-[1-fluoro-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 67312476) has the molecular formula C32H41F2N5O8 and a molecular weight of 661.70 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[3-[1-fluoro-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[3-[1-fluoro-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 67312476
• Molecular Formula: C32H41F2N5O8
• Molecular Weight: 661.70 g/mol
• Exact Mass: 661.29
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[3-[1-fluoro-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCCC(=C(F)CNC(=O)C(C)NC(=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/C32H41F2N5O8/c1-16(36-29(42)17(2)37-31(45)47-32(3,4)5)28(41)35-13-23(34)18-8-7-11-38(14-18)25-22(33)12-20-24(27(25)46-6)39(19-9-10-19)15-21(26(20)40)30(43)44/h12,15-17,19H,7-11,13-14H2,1-6H3,(H,35,41)(H,36,42)(H,37,45)(H,43,44)/t16?,17-/m0/s1
• InChIKey: CCJZPHKDXLFJPG-DJNXLDHESA-N
• XLogP: 3.54
• TPSA: 168.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.70
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[3-[1-fluoro-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 67312476) is 1-cyclopropyl-6-fluoro-7-[3-[1-fluoro-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[3-[1-fluoro-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCCC(=C(F)CNC(=O)C(C)NC(=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-[3-[1-fluoro-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is CCJZPHKDXLFJPG-DJNXLDHESA-N. The full InChI is InChI=1S/C32H41F2N5O8/c1-16(36-29(42)17(2)37-31(45)47-32(3,4)5)28(41)35-13-23(34)18-8-7-11-38(14-18)25-22(33)12-20-24(27(25)46-6)39(19-9-10-19)15-21(26(20)40)30(43)44/h12,15-17,19H,7-11,13-14H2,1-6H3,(H,35,41)(H,36,42)(H,37,45)(H,43,44)/t16?,17-/m0/s1.

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

1-cyclopropyl-6-fluoro-7-[3-[1-fluoro-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 661.70 g/mol, XLogP of 3.54, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[3-[1-fluoro-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 67312476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).