ethyl 1-cyclopropyl-6-fluoro-7-[3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]-4-oxoquinoline-3-carboxylate

C25H29FN2O7 — CID 10480641

About ethyl 1-cyclopropyl-6-fluoro-7-[3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-6-fluoro-7-[3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 10480641) has the molecular formula C25H29FN2O7 and a molecular weight of 488.51 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6-fluoro-7-[3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-6-fluoro-7-[3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 10480641
• Molecular Formula: C25H29FN2O7
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.20
• IUPAC Name: ethyl 1-cyclopropyl-6-fluoro-7-[3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]-4-oxoquinoline-3-carboxylate
• SMILES: C=C(CN(C(=O)OC)C(=O)OC(C)(C)C)c1cc2c(cc1F)c(=O)c(C(=O)OCC)cn2C1CC1
• InChI: InChI=1S/C25H29FN2O7/c1-7-34-22(30)18-13-27(15-8-9-15)20-11-16(19(26)10-17(20)21(18)29)14(2)12-28(23(31)33-6)24(32)35-25(3,4)5/h10-11,13,15H,2,7-9,12H2,1,3-6H3
• InChIKey: PFVSIUYWTMVHIK-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 104.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-6-fluoro-7-[3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 1-cyclopropyl-6-fluoro-7-[3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]-4-oxoquinoline-3-carboxylate (CID 10480641) is ethyl 1-cyclopropyl-6-fluoro-7-[3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-cyclopropyl-6-fluoro-7-[3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 1-cyclopropyl-6-fluoro-7-[3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]-4-oxoquinoline-3-carboxylate is C=C(CN(C(=O)OC)C(=O)OC(C)(C)C)c1cc2c(cc1F)c(=O)c(C(=O)OCC)cn2C1CC1.

What is the InChIKey of ethyl 1-cyclopropyl-6-fluoro-7-[3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]-4-oxoquinoline-3-carboxylate?

The InChIKey is PFVSIUYWTMVHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O7/c1-7-34-22(30)18-13-27(15-8-9-15)20-11-16(19(26)10-17(20)21(18)29)14(2)12-28(23(31)33-6)24(32)35-25(3,4)5/h10-11,13,15H,2,7-9,12H2,1,3-6H3.

What are the key properties of ethyl 1-cyclopropyl-6-fluoro-7-[3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]-4-oxoquinoline-3-carboxylate?

ethyl 1-cyclopropyl-6-fluoro-7-[3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 488.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-6-fluoro-7-[3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10480641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).