7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile

C24H20FN3O5 — CID 10253157

IUPAC7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile
SMILESCOCC#Cc1ccc(Nc2c(C#N)cnc3cc(OCCF)c(OC)cc23)c2c1OCO2
InChIInChI=1S/C24H20FN3O5/c1-29-8-3-4-15-5-6-18(24-23(15)32-14-33-24)28-22-16(12-26)13-27-19-11-21(31-9-7-25)20(30-2)10-17(19)22/h5-6,10-11,13H,7-9,14H2,1-2H3,(H,27,28)
InChIKeyYSDFZZIVOCSCHT-UHFFFAOYSA-N
MW449.44 g/mol
LogP3.93
Rot. Bonds7

About 7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile

7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile (PubChem CID 10253157) has the molecular formula C24H20FN3O5 and a molecular weight of 449.44 g/mol. Its IUPAC name is 7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile
PubChem CID10253157
Molecular FormulaC24H20FN3O5
Molecular Weight449.44 g/mol
Exact Mass449.14
IUPAC Name7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile
SMILESCOCC#Cc1ccc(Nc2c(C#N)cnc3cc(OCCF)c(OC)cc23)c2c1OCO2
InChIInChI=1S/C24H20FN3O5/c1-29-8-3-4-15-5-6-18(24-23(15)32-14-33-24)28-22-16(12-26)13-27-19-11-21(31-9-7-25)20(30-2)10-17(19)22/h5-6,10-11,13H,7-9,14H2,1-2H3,(H,27,28)
InChIKeyYSDFZZIVOCSCHT-UHFFFAOYSA-N
XLogP3.93
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile with MolForge

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Related Compounds

3-[7-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]-1,3-benzodioxol-4-yl]-N-(2-methoxyethyl)-N-methylprop-2-enamide
CID 69461270
4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile
CID 23498091
4-(4-chloro-2-fluoroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 10140112
4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466547
4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466676
4-(2-chloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328916
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
4-(2,3-dichloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328902
N-[5-fluoro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 68881186
4-(2,4-dichloro-5-hydroxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 58741108
7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 154688469
4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 118680025

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile?
The IUPAC name of 7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile (CID 10253157) is 7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile is COCC#Cc1ccc(Nc2c(C#N)cnc3cc(OCCF)c(OC)cc23)c2c1OCO2.
What is the InChIKey of 7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile?
The InChIKey is YSDFZZIVOCSCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5/c1-29-8-3-4-15-5-6-18(24-23(15)32-14-33-24)28-22-16(12-26)13-27-19-11-21(31-9-7-25)20(30-2)10-17(19)22/h5-6,10-11,13H,7-9,14H2,1-2H3,(H,27,28).
What are the key properties of 7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile?
7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile has a molecular weight of 449.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoroethoxy)-6-methoxy-4-[[7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 10253157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).