4-[[8-[benzyl(methyl)amino]-6-fluoro-4-methoxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid

C35H32FN3O7 — CID 146313947

IUPAC4-[[8-[benzyl(methyl)amino]-6-fluoro-4-methoxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid
SMILESCOc1ccc(CN(C(=O)c2c(OC)c3cc(F)cc(N(C)Cc4ccccc4)c3[nH]c2=O)c2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C35H32FN3O7/c1-38(19-21-8-6-5-7-9-21)28-17-24(36)16-27-31(28)37-33(40)30(32(27)46-4)34(41)39(25-13-10-22(11-14-25)35(42)43)20-23-12-15-26(44-2)18-29(23)45-3/h5-18H,19-20H2,1-4H3,(H,37,40)(H,42,43)
InChIKeyJEJKJYOMGKALNN-UHFFFAOYSA-N
MW625.65 g/mol
LogP5.87
Rot. Bonds11

About 4-[[8-[benzyl(methyl)amino]-6-fluoro-4-methoxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid

4-[[8-[benzyl(methyl)amino]-6-fluoro-4-methoxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid (PubChem CID 146313947) has the molecular formula C35H32FN3O7 and a molecular weight of 625.65 g/mol. Its IUPAC name is 4-[[8-[benzyl(methyl)amino]-6-fluoro-4-methoxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[8-[benzyl(methyl)amino]-6-fluoro-4-methoxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid
PubChem CID146313947
Molecular FormulaC35H32FN3O7
Molecular Weight625.65 g/mol
Exact Mass625.22
IUPAC Name4-[[8-[benzyl(methyl)amino]-6-fluoro-4-methoxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid
SMILESCOc1ccc(CN(C(=O)c2c(OC)c3cc(F)cc(N(C)Cc4ccccc4)c3[nH]c2=O)c2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C35H32FN3O7/c1-38(19-21-8-6-5-7-9-21)28-17-24(36)16-27-31(28)37-33(40)30(32(27)46-4)34(41)39(25-13-10-22(11-14-25)35(42)43)20-23-12-15-26(44-2)18-29(23)45-3/h5-18H,19-20H2,1-4H3,(H,37,40)(H,42,43)
InChIKeyJEJKJYOMGKALNN-UHFFFAOYSA-N
XLogP5.87
TPSA121.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[8-[benzyl(methyl)amino]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid
CID 146314015
methyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate
CID 158262629
N-benzyl-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 3724237
4-[[6-fluoro-4-methoxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 142435824
4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid
CID 122019707
8-[benzyl(methyl)amino]-N-(4-cyanophenyl)-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide
CID 142435861
4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid
CID 139194868
4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991
N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-phenylbenzamide
CID 46054236
N-benzyl-2-(2,4-dimethoxyphenyl)-N-methylacetamide
CID 110767880
1-N,3-N-dibenzyl-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 10144171
3,4,5-trimethoxy-N-(4-methoxyphenyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1426956

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[benzyl(methyl)amino]-6-fluoro-4-methoxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid?
The IUPAC name of 4-[[8-[benzyl(methyl)amino]-6-fluoro-4-methoxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid (CID 146313947) is 4-[[8-[benzyl(methyl)amino]-6-fluoro-4-methoxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[8-[benzyl(methyl)amino]-6-fluoro-4-methoxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid?
The canonical SMILES for 4-[[8-[benzyl(methyl)amino]-6-fluoro-4-methoxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid is COc1ccc(CN(C(=O)c2c(OC)c3cc(F)cc(N(C)Cc4ccccc4)c3[nH]c2=O)c2ccc(C(=O)O)cc2)c(OC)c1.
What is the InChIKey of 4-[[8-[benzyl(methyl)amino]-6-fluoro-4-methoxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid?
The InChIKey is JEJKJYOMGKALNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN3O7/c1-38(19-21-8-6-5-7-9-21)28-17-24(36)16-27-31(28)37-33(40)30(32(27)46-4)34(41)39(25-13-10-22(11-14-25)35(42)43)20-23-12-15-26(44-2)18-29(23)45-3/h5-18H,19-20H2,1-4H3,(H,37,40)(H,42,43).
What are the key properties of 4-[[8-[benzyl(methyl)amino]-6-fluoro-4-methoxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid?
4-[[8-[benzyl(methyl)amino]-6-fluoro-4-methoxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid has a molecular weight of 625.65 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[benzyl(methyl)amino]-6-fluoro-4-methoxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid is sourced from PubChem (CID 146313947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).