2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H17ClFN3O2 — CID 4586732

IUPAC2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1ccc(COc3ccc(F)cc3Cl)o1)CCCC2
InChIInChI=1S/C21H17ClFN3O2/c22-16-9-12(23)5-7-18(16)27-11-13-6-8-19(28-13)20-14-3-1-2-4-17(14)26-21(25)15(20)10-24/h5-9H,1-4,11H2,(H2,25,26)
InChIKeyKGNREBJTKPTDKL-UHFFFAOYSA-N
MW397.84 g/mol
LogP5.05
Rot. Bonds4

About 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4586732) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4586732
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Name2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1ccc(COc3ccc(F)cc3Cl)o1)CCCC2
InChIInChI=1S/C21H17ClFN3O2/c22-16-9-12(23)5-7-18(16)27-11-13-6-8-19(28-13)20-14-3-1-2-4-17(14)26-21(25)15(20)10-24/h5-9H,1-4,11H2,(H2,25,26)
InChIKeyKGNREBJTKPTDKL-UHFFFAOYSA-N
XLogP5.05
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.84
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4586732) is 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(N)nc2c(c1-c1ccc(COc3ccc(F)cc3Cl)o1)CCCC2.
What is the InChIKey of 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is KGNREBJTKPTDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c22-16-9-12(23)5-7-18(16)27-11-13-6-8-19(28-13)20-14-3-1-2-4-17(14)26-21(25)15(20)10-24/h5-9H,1-4,11H2,(H2,25,26).
What are the key properties of 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 397.84 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4586732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).