ethyl 4-amino-5-[2-[(3-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate

C24H26FN3O4 — CID 66746026

IUPACethyl 4-amino-5-[2-[(3-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2cccc(OCC(C)(C)NC(=O)c3cccc(F)c3)c2c1N
InChIInChI=1S/C24H26FN3O4/c1-5-31-23(30)19-14(2)27-17-10-7-11-18(20(17)21(19)26)32-13-24(3,4)28-22(29)15-8-6-9-16(25)12-15/h6-12H,5,13H2,1-4H3,(H2,26,27)(H,28,29)
InChIKeyGILWEJYVCPTGPX-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.03
Rot. Bonds7

About ethyl 4-amino-5-[2-[(3-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate

ethyl 4-amino-5-[2-[(3-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate (PubChem CID 66746026) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is ethyl 4-amino-5-[2-[(3-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-[2-[(3-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate
PubChem CID66746026
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Nameethyl 4-amino-5-[2-[(3-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2cccc(OCC(C)(C)NC(=O)c3cccc(F)c3)c2c1N
InChIInChI=1S/C24H26FN3O4/c1-5-31-23(30)19-14(2)27-17-10-7-11-18(20(17)21(19)26)32-13-24(3,4)28-22(29)15-8-6-9-16(25)12-15/h6-12H,5,13H2,1-4H3,(H2,26,27)(H,28,29)
InChIKeyGILWEJYVCPTGPX-UHFFFAOYSA-N
XLogP4.03
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-[2-[(3-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-[2-[(3-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate (CID 66746026) is ethyl 4-amino-5-[2-[(3-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-[2-[(3-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-[2-[(3-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate is CCOC(=O)c1c(C)nc2cccc(OCC(C)(C)NC(=O)c3cccc(F)c3)c2c1N.
What is the InChIKey of ethyl 4-amino-5-[2-[(3-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate?
The InChIKey is GILWEJYVCPTGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-5-31-23(30)19-14(2)27-17-10-7-11-18(20(17)21(19)26)32-13-24(3,4)28-22(29)15-8-6-9-16(25)12-15/h6-12H,5,13H2,1-4H3,(H2,26,27)(H,28,29).
What are the key properties of ethyl 4-amino-5-[2-[(3-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate?
ethyl 4-amino-5-[2-[(3-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-[2-[(3-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 66746026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).