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

C34H30FN3O7 — CID 146314015

IUPAC4-[[8-[benzyl(methyl)amino]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid
SMILESCOc1ccc(CN(C(=O)c2c(O)c3cc(F)cc(N(C)Cc4ccccc4)c3[nH]c2=O)c2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C34H30FN3O7/c1-37(18-20-7-5-4-6-8-20)27-16-23(35)15-26-30(27)36-32(40)29(31(26)39)33(41)38(24-12-9-21(10-13-24)34(42)43)19-22-11-14-25(44-2)17-28(22)45-3/h4-17H,18-19H2,1-3H3,(H,42,43)(H2,36,39,40)
InChIKeyMPPQCBIVQBOKNN-UHFFFAOYSA-N
MW611.63 g/mol
LogP5.57
Rot. Bonds10

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

4-[[8-[benzyl(methyl)amino]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid (PubChem CID 146314015) has the molecular formula C34H30FN3O7 and a molecular weight of 611.63 g/mol. Its IUPAC name is 4-[[8-[benzyl(methyl)amino]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[8-[benzyl(methyl)amino]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid
PubChem CID146314015
Molecular FormulaC34H30FN3O7
Molecular Weight611.63 g/mol
Exact Mass611.21
IUPAC Name4-[[8-[benzyl(methyl)amino]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid
SMILESCOc1ccc(CN(C(=O)c2c(O)c3cc(F)cc(N(C)Cc4ccccc4)c3[nH]c2=O)c2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C34H30FN3O7/c1-37(18-20-7-5-4-6-8-20)27-16-23(35)15-26-30(27)36-32(40)29(31(26)39)33(41)38(24-12-9-21(10-13-24)34(42)43)19-22-11-14-25(44-2)17-28(22)45-3/h4-17H,18-19H2,1-3H3,(H,42,43)(H2,36,39,40)
InChIKeyMPPQCBIVQBOKNN-UHFFFAOYSA-N
XLogP5.57
TPSA132.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.63
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[benzyl(methyl)amino]-6-fluoro-4-hydroxy-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-hydroxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid (CID 146314015) is 4-[[8-[benzyl(methyl)amino]-6-fluoro-4-hydroxy-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-hydroxy-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-hydroxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid is COc1ccc(CN(C(=O)c2c(O)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-hydroxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid?
The InChIKey is MPPQCBIVQBOKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN3O7/c1-37(18-20-7-5-4-6-8-20)27-16-23(35)15-26-30(27)36-32(40)29(31(26)39)33(41)38(24-12-9-21(10-13-24)34(42)43)19-22-11-14-25(44-2)17-28(22)45-3/h4-17H,18-19H2,1-3H3,(H,42,43)(H2,36,39,40).
What are the key properties of 4-[[8-[benzyl(methyl)amino]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid?
4-[[8-[benzyl(methyl)amino]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid has a molecular weight of 611.63 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 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-hydroxy-2-oxo-1H-quinoline-3-carbonyl]-[(2,4-dimethoxyphenyl)methyl]amino]benzoic acid is sourced from PubChem (CID 146314015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).