2-[[6-fluoro-3-(methyliminomethyl)-2-[4-(2-nitrophenyl)phenyl]quinolin-4-yl]amino]propanoic acid

C26H21FN4O4 — CID 143206598

IUPAC2-[[6-fluoro-3-(methyliminomethyl)-2-[4-(2-nitrophenyl)phenyl]quinolin-4-yl]amino]propanoic acid
SMILESC/N=C/c1c(-c2ccc(-c3ccccc3[N+](=O)[O-])cc2)nc2ccc(F)cc2c1NC(C)C(=O)O
InChIInChI=1S/C26H21FN4O4/c1-15(26(32)33)29-25-20-13-18(27)11-12-22(20)30-24(21(25)14-28-2)17-9-7-16(8-10-17)19-5-3-4-6-23(19)31(34)35/h3-15H,1-2H3,(H,29,30)(H,32,33)/b28-14+
InChIKeyMTVDCOKIUQZNGM-CCVNUDIWSA-N
MW472.48 g/mol
LogP5.55
Rot. Bonds7

About 2-[[6-fluoro-3-(methyliminomethyl)-2-[4-(2-nitrophenyl)phenyl]quinolin-4-yl]amino]propanoic acid

2-[[6-fluoro-3-(methyliminomethyl)-2-[4-(2-nitrophenyl)phenyl]quinolin-4-yl]amino]propanoic acid (PubChem CID 143206598) has the molecular formula C26H21FN4O4 and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-[[6-fluoro-3-(methyliminomethyl)-2-[4-(2-nitrophenyl)phenyl]quinolin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[6-fluoro-3-(methyliminomethyl)-2-[4-(2-nitrophenyl)phenyl]quinolin-4-yl]amino]propanoic acid
PubChem CID143206598
Molecular FormulaC26H21FN4O4
Molecular Weight472.48 g/mol
Exact Mass472.15
IUPAC Name2-[[6-fluoro-3-(methyliminomethyl)-2-[4-(2-nitrophenyl)phenyl]quinolin-4-yl]amino]propanoic acid
SMILESC/N=C/c1c(-c2ccc(-c3ccccc3[N+](=O)[O-])cc2)nc2ccc(F)cc2c1NC(C)C(=O)O
InChIInChI=1S/C26H21FN4O4/c1-15(26(32)33)29-25-20-13-18(27)11-12-22(20)30-24(21(25)14-28-2)17-9-7-16(8-10-17)19-5-3-4-6-23(19)31(34)35/h3-15H,1-2H3,(H,29,30)(H,32,33)/b28-14+
InChIKeyMTVDCOKIUQZNGM-CCVNUDIWSA-N
XLogP5.55
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.48
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-fluoro-3-(methyliminomethyl)-2-[4-(2-nitrophenyl)phenyl]quinolin-4-yl]amino]propanoic acid?
The IUPAC name of 2-[[6-fluoro-3-(methyliminomethyl)-2-[4-(2-nitrophenyl)phenyl]quinolin-4-yl]amino]propanoic acid (CID 143206598) is 2-[[6-fluoro-3-(methyliminomethyl)-2-[4-(2-nitrophenyl)phenyl]quinolin-4-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[6-fluoro-3-(methyliminomethyl)-2-[4-(2-nitrophenyl)phenyl]quinolin-4-yl]amino]propanoic acid?
The canonical SMILES for 2-[[6-fluoro-3-(methyliminomethyl)-2-[4-(2-nitrophenyl)phenyl]quinolin-4-yl]amino]propanoic acid is C/N=C/c1c(-c2ccc(-c3ccccc3[N+](=O)[O-])cc2)nc2ccc(F)cc2c1NC(C)C(=O)O.
What is the InChIKey of 2-[[6-fluoro-3-(methyliminomethyl)-2-[4-(2-nitrophenyl)phenyl]quinolin-4-yl]amino]propanoic acid?
The InChIKey is MTVDCOKIUQZNGM-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H21FN4O4/c1-15(26(32)33)29-25-20-13-18(27)11-12-22(20)30-24(21(25)14-28-2)17-9-7-16(8-10-17)19-5-3-4-6-23(19)31(34)35/h3-15H,1-2H3,(H,29,30)(H,32,33)/b28-14+.
What are the key properties of 2-[[6-fluoro-3-(methyliminomethyl)-2-[4-(2-nitrophenyl)phenyl]quinolin-4-yl]amino]propanoic acid?
2-[[6-fluoro-3-(methyliminomethyl)-2-[4-(2-nitrophenyl)phenyl]quinolin-4-yl]amino]propanoic acid has a molecular weight of 472.48 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-fluoro-3-(methyliminomethyl)-2-[4-(2-nitrophenyl)phenyl]quinolin-4-yl]amino]propanoic acid is sourced from PubChem (CID 143206598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).