[2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate

C23H24BrFN4O5 — CID 175001982

IUPAC[2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate
SMILESCCNC(=O)Oc1cc(F)ccc1OCCCC(C)Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C23H24BrFN4O5/c1-3-26-23(30)34-21-12-16(25)7-9-20(21)33-10-4-5-14(2)28-22-17-11-15(24)6-8-18(17)27-13-19(22)29(31)32/h6-9,11-14H,3-5,10H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyAFXIDWSHHFDKJS-UHFFFAOYSA-N
MW535.37 g/mol
LogP5.81
Rot. Bonds10

About [2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate

[2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate (PubChem CID 175001982) has the molecular formula C23H24BrFN4O5 and a molecular weight of 535.37 g/mol. Its IUPAC name is [2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate.

Molecular Properties

Compound Name[2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate
PubChem CID175001982
Molecular FormulaC23H24BrFN4O5
Molecular Weight535.37 g/mol
Exact Mass534.09
IUPAC Name[2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate
SMILESCCNC(=O)Oc1cc(F)ccc1OCCCC(C)Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C23H24BrFN4O5/c1-3-26-23(30)34-21-12-16(25)7-9-20(21)33-10-4-5-14(2)28-22-17-11-15(24)6-8-18(17)27-13-19(22)29(31)32/h6-9,11-14H,3-5,10H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyAFXIDWSHHFDKJS-UHFFFAOYSA-N
XLogP5.81
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.37
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate
CID 175002127
6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine
CID 138958118
2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid
CID 43621517
[2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate
CID 175336447
N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62664666
6-bromo-N-(2-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine
CID 66870484
1-(6-bromo-3-nitroquinolin-4-yl)-N-ethylpropan-2-amine
CID 63200163
N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine
CID 59620045
3-[(3-nitroquinolin-4-yl)amino]butan-1-ol
CID 103964141
1-(6-bromo-3-nitroquinolin-4-yl)-N-propylpropan-2-amine
CID 63200316
1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone
CID 135145607
3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol
CID 55161443

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate?
The IUPAC name of [2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate (CID 175001982) is [2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate.
What is the SMILES notation for [2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate?
The canonical SMILES for [2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate is CCNC(=O)Oc1cc(F)ccc1OCCCC(C)Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12.
What is the InChIKey of [2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate?
The InChIKey is AFXIDWSHHFDKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN4O5/c1-3-26-23(30)34-21-12-16(25)7-9-20(21)33-10-4-5-14(2)28-22-17-11-15(24)6-8-18(17)27-13-19(22)29(31)32/h6-9,11-14H,3-5,10H2,1-2H3,(H,26,30)(H,27,28).
What are the key properties of [2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate?
[2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate has a molecular weight of 535.37 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate is sourced from PubChem (CID 175001982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).