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

C23H26BrFN4O3 — CID 175002127

IUPAC[2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate
SMILESCCNC(=O)Oc1cc(F)ccc1OCCCC(C)Nc1c(N)cnc2ccc(Br)cc12
InChIInChI=1S/C23H26BrFN4O3/c1-3-27-23(30)32-21-12-16(25)7-9-20(21)31-10-4-5-14(2)29-22-17-11-15(24)6-8-19(17)28-13-18(22)26/h6-9,11-14H,3-5,10,26H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyRWJXFOIHBPDRLY-UHFFFAOYSA-N
MW505.39 g/mol
LogP5.49
Rot. Bonds9

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

[2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate (PubChem CID 175002127) has the molecular formula C23H26BrFN4O3 and a molecular weight of 505.39 g/mol. Its IUPAC name is [2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate.

Molecular Properties

Compound Name[2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate
PubChem CID175002127
Molecular FormulaC23H26BrFN4O3
Molecular Weight505.39 g/mol
Exact Mass504.12
IUPAC Name[2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate
SMILESCCNC(=O)Oc1cc(F)ccc1OCCCC(C)Nc1c(N)cnc2ccc(Br)cc12
InChIInChI=1S/C23H26BrFN4O3/c1-3-27-23(30)32-21-12-16(25)7-9-20(21)31-10-4-5-14(2)29-22-17-11-15(24)6-8-19(17)28-13-18(22)26/h6-9,11-14H,3-5,10,26H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyRWJXFOIHBPDRLY-UHFFFAOYSA-N
XLogP5.49
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.39
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate?
The IUPAC name of [2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate (CID 175002127) is [2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate.
What is the SMILES notation for [2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate?
The canonical SMILES for [2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate is CCNC(=O)Oc1cc(F)ccc1OCCCC(C)Nc1c(N)cnc2ccc(Br)cc12.
What is the InChIKey of [2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate?
The InChIKey is RWJXFOIHBPDRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrFN4O3/c1-3-27-23(30)32-21-12-16(25)7-9-20(21)31-10-4-5-14(2)29-22-17-11-15(24)6-8-19(17)28-13-18(22)26/h6-9,11-14H,3-5,10,26H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of [2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate?
[2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate has a molecular weight of 505.39 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]pentoxy]-5-fluorophenyl] N-ethylcarbamate is sourced from PubChem (CID 175002127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).