ethyl 1-cyclopropyl-6-fluoro-7-[3-[2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate

C28H35F2N3O6 — CID 67323001

About ethyl 1-cyclopropyl-6-fluoro-7-[3-[2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-6-fluoro-7-[3-[2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 67323001) has the molecular formula C28H35F2N3O6 and a molecular weight of 547.60 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6-fluoro-7-[3-[2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-6-fluoro-7-[3-[2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate
• PubChem CID: 67323001
• Molecular Formula: C28H35F2N3O6
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.25
• IUPAC Name: ethyl 1-cyclopropyl-6-fluoro-7-[3-[2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(OC)c(N3CCCC(=CC(F)NC(=O)OC(C)(C)C)C3)c(F)cc2c1=O
• InChI: InChI=1S/C28H35F2N3O6/c1-6-38-26(35)19-15-33(17-9-10-17)22-18(24(19)34)13-20(29)23(25(22)37-5)32-11-7-8-16(14-32)12-21(30)31-27(36)39-28(2,3)4/h12-13,15,17,21H,6-11,14H2,1-5H3,(H,31,36)
• InChIKey: ZUIQCOMMPQITDY-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 1-cyclopropyl-6-fluoro-7-[3-[2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate (CID 67323001) is ethyl 1-cyclopropyl-6-fluoro-7-[3-[2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate.

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

The canonical SMILES for ethyl 1-cyclopropyl-6-fluoro-7-[3-[2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(OC)c(N3CCCC(=CC(F)NC(=O)OC(C)(C)C)C3)c(F)cc2c1=O.

What is the InChIKey of ethyl 1-cyclopropyl-6-fluoro-7-[3-[2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate?

The InChIKey is ZUIQCOMMPQITDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N3O6/c1-6-38-26(35)19-15-33(17-9-10-17)22-18(24(19)34)13-20(29)23(25(22)37-5)32-11-7-8-16(14-32)12-21(30)31-27(36)39-28(2,3)4/h12-13,15,17,21H,6-11,14H2,1-5H3,(H,31,36).

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

ethyl 1-cyclopropyl-6-fluoro-7-[3-[2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 547.60 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-6-fluoro-7-[3-[2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 67323001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).