methyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate

C26H21FN2O5 — CID 71208938

IUPACmethyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccc(F)cc2)c(=O)c2ccc(OC)cc2n1-c1ccccc1
InChIInChI=1S/C26H21FN2O5/c1-33-19-12-13-20-22(14-19)29(18-6-4-3-5-7-18)23(26(32)34-2)21(24(20)30)15-28-25(31)16-8-10-17(27)11-9-16/h3-14H,15H2,1-2H3,(H,28,31)
InChIKeyNEVDNSQAVPRRPN-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.86
Rot. Bonds6

About methyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate

methyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 71208938) has the molecular formula C26H21FN2O5 and a molecular weight of 460.46 g/mol. Its IUPAC name is methyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID71208938
Molecular FormulaC26H21FN2O5
Molecular Weight460.46 g/mol
Exact Mass460.14
IUPAC Namemethyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccc(F)cc2)c(=O)c2ccc(OC)cc2n1-c1ccccc1
InChIInChI=1S/C26H21FN2O5/c1-33-19-12-13-20-22(14-19)29(18-6-4-3-5-7-18)23(26(32)34-2)21(24(20)30)15-28-25(31)16-8-10-17(27)11-9-16/h3-14H,15H2,1-2H3,(H,28,31)
InChIKeyNEVDNSQAVPRRPN-UHFFFAOYSA-N
XLogP3.86
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate (CID 71208938) is methyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(CNC(=O)c2ccc(F)cc2)c(=O)c2ccc(OC)cc2n1-c1ccccc1.
What is the InChIKey of methyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is NEVDNSQAVPRRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O5/c1-33-19-12-13-20-22(14-19)29(18-6-4-3-5-7-18)23(26(32)34-2)21(24(20)30)15-28-25(31)16-8-10-17(27)11-9-16/h3-14H,15H2,1-2H3,(H,28,31).
What are the key properties of methyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 460.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 71208938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).