[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

C27H25FN2O6 — CID 46508106

IUPAC[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESCOc1ccc(C(NC(=O)COC(=O)C2CC(=O)Nc3cc(F)ccc32)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H25FN2O6/c1-34-19-8-3-16(4-9-19)26(17-5-10-20(35-2)11-6-17)30-25(32)15-36-27(33)22-14-24(31)29-23-13-18(28)7-12-21(22)23/h3-13,22,26H,14-15H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyIAESIUMMROLBDV-UHFFFAOYSA-N
MW492.50 g/mol
LogP3.72
Rot. Bonds8

About [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (PubChem CID 46508106) has the molecular formula C27H25FN2O6 and a molecular weight of 492.50 g/mol. Its IUPAC name is [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
PubChem CID46508106
Molecular FormulaC27H25FN2O6
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Name[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESCOc1ccc(C(NC(=O)COC(=O)C2CC(=O)Nc3cc(F)ccc32)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H25FN2O6/c1-34-19-8-3-16(4-9-19)26(17-5-10-20(35-2)11-6-17)30-25(32)15-36-27(33)22-14-24(31)29-23-13-18(28)7-12-21(22)23/h3-13,22,26H,14-15H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyIAESIUMMROLBDV-UHFFFAOYSA-N
XLogP3.72
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate with MolForge

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46695916
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46696120
7-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 16598145
2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46696152
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46695824
3-(ethylcarbamoylamino)propyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 91642525
[2-[benzyl(ethyl)amino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46695717
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46696078
N-[(4-fluorophenyl)-phenylmethyl]-2-(4-methoxyphenoxy)acetamide
CID 55583125
[4-(trifluoromethyl)phenyl]methyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46696034
methyl 2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-propan-2-ylamino]acetate
CID 78884778
7-fluoro-N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 46535101

Frequently Asked Questions

What is the IUPAC name of [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The IUPAC name of [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (CID 46508106) is [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.
What is the SMILES notation for [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The canonical SMILES for [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is COc1ccc(C(NC(=O)COC(=O)C2CC(=O)Nc3cc(F)ccc32)c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The InChIKey is IAESIUMMROLBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O6/c1-34-19-8-3-16(4-9-19)26(17-5-10-20(35-2)11-6-17)30-25(32)15-36-27(33)22-14-24(31)29-23-13-18(28)7-12-21(22)23/h3-13,22,26H,14-15H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate has a molecular weight of 492.50 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is sourced from PubChem (CID 46508106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).