ethyl 6-fluoro-1-(2-fluoro-4-methoxyphenyl)-8-methyl-4-oxo-7-[1-(phenylmethoxycarbonylamino)cyclopropyl]quinoline-3-carboxylate

C31H28F2N2O6 — CID 139671269

About ethyl 6-fluoro-1-(2-fluoro-4-methoxyphenyl)-8-methyl-4-oxo-7-[1-(phenylmethoxycarbonylamino)cyclopropyl]quinoline-3-carboxylate

ethyl 6-fluoro-1-(2-fluoro-4-methoxyphenyl)-8-methyl-4-oxo-7-[1-(phenylmethoxycarbonylamino)cyclopropyl]quinoline-3-carboxylate (PubChem CID 139671269) has the molecular formula C31H28F2N2O6 and a molecular weight of 562.57 g/mol. Its IUPAC name is ethyl 6-fluoro-1-(2-fluoro-4-methoxyphenyl)-8-methyl-4-oxo-7-[1-(phenylmethoxycarbonylamino)cyclopropyl]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-fluoro-1-(2-fluoro-4-methoxyphenyl)-8-methyl-4-oxo-7-[1-(phenylmethoxycarbonylamino)cyclopropyl]quinoline-3-carboxylate
• PubChem CID: 139671269
• Molecular Formula: C31H28F2N2O6
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.19
• IUPAC Name: ethyl 6-fluoro-1-(2-fluoro-4-methoxyphenyl)-8-methyl-4-oxo-7-[1-(phenylmethoxycarbonylamino)cyclopropyl]quinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(-c2ccc(OC)cc2F)c2c(C)c(C3(NC(=O)OCc4ccccc4)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C31H28F2N2O6/c1-4-40-29(37)22-16-35(25-11-10-20(39-3)14-23(25)32)27-18(2)26(24(33)15-21(27)28(22)36)31(12-13-31)34-30(38)41-17-19-8-6-5-7-9-19/h5-11,14-16H,4,12-13,17H2,1-3H3,(H,34,38)
• InChIKey: VFFROEYQMGMXFZ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-1-(2-fluoro-4-methoxyphenyl)-8-methyl-4-oxo-7-[1-(phenylmethoxycarbonylamino)cyclopropyl]quinoline-3-carboxylate?

The IUPAC name of ethyl 6-fluoro-1-(2-fluoro-4-methoxyphenyl)-8-methyl-4-oxo-7-[1-(phenylmethoxycarbonylamino)cyclopropyl]quinoline-3-carboxylate (CID 139671269) is ethyl 6-fluoro-1-(2-fluoro-4-methoxyphenyl)-8-methyl-4-oxo-7-[1-(phenylmethoxycarbonylamino)cyclopropyl]quinoline-3-carboxylate.

What is the SMILES notation for ethyl 6-fluoro-1-(2-fluoro-4-methoxyphenyl)-8-methyl-4-oxo-7-[1-(phenylmethoxycarbonylamino)cyclopropyl]quinoline-3-carboxylate?

The canonical SMILES for ethyl 6-fluoro-1-(2-fluoro-4-methoxyphenyl)-8-methyl-4-oxo-7-[1-(phenylmethoxycarbonylamino)cyclopropyl]quinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(OC)cc2F)c2c(C)c(C3(NC(=O)OCc4ccccc4)CC3)c(F)cc2c1=O.

What is the InChIKey of ethyl 6-fluoro-1-(2-fluoro-4-methoxyphenyl)-8-methyl-4-oxo-7-[1-(phenylmethoxycarbonylamino)cyclopropyl]quinoline-3-carboxylate?

The InChIKey is VFFROEYQMGMXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O6/c1-4-40-29(37)22-16-35(25-11-10-20(39-3)14-23(25)32)27-18(2)26(24(33)15-21(27)28(22)36)31(12-13-31)34-30(38)41-17-19-8-6-5-7-9-19/h5-11,14-16H,4,12-13,17H2,1-3H3,(H,34,38).

What are the key properties of ethyl 6-fluoro-1-(2-fluoro-4-methoxyphenyl)-8-methyl-4-oxo-7-[1-(phenylmethoxycarbonylamino)cyclopropyl]quinoline-3-carboxylate?

ethyl 6-fluoro-1-(2-fluoro-4-methoxyphenyl)-8-methyl-4-oxo-7-[1-(phenylmethoxycarbonylamino)cyclopropyl]quinoline-3-carboxylate has a molecular weight of 562.57 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-fluoro-1-(2-fluoro-4-methoxyphenyl)-8-methyl-4-oxo-7-[1-(phenylmethoxycarbonylamino)cyclopropyl]quinoline-3-carboxylate is sourced from PubChem (CID 139671269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).