6-[(5-amino-3-chloro-2-pyridinyl)oxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one

C21H17ClFN3O2 — CID 169002004

IUPAC6-[(5-amino-3-chloro-2-pyridinyl)oxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESNc1cnc(Oc2ccc3c(c2)CCN(Cc2ccc(F)cc2)C3=O)c(Cl)c1
InChIInChI=1S/C21H17ClFN3O2/c22-19-10-16(24)11-25-20(19)28-17-5-6-18-14(9-17)7-8-26(21(18)27)12-13-1-3-15(23)4-2-13/h1-6,9-11H,7-8,12,24H2
InChIKeySUKNMWFIEUDXRZ-UHFFFAOYSA-N
MW397.84 g/mol
LogP4.45
Rot. Bonds4

About 6-[(5-amino-3-chloro-2-pyridinyl)oxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one

6-[(5-amino-3-chloro-2-pyridinyl)oxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 169002004) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is 6-[(5-amino-3-chloro-2-pyridinyl)oxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[(5-amino-3-chloro-2-pyridinyl)oxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID169002004
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Name6-[(5-amino-3-chloro-2-pyridinyl)oxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESNc1cnc(Oc2ccc3c(c2)CCN(Cc2ccc(F)cc2)C3=O)c(Cl)c1
InChIInChI=1S/C21H17ClFN3O2/c22-19-10-16(24)11-25-20(19)28-17-5-6-18-14(9-17)7-8-26(21(18)27)12-13-1-3-15(23)4-2-13/h1-6,9-11H,7-8,12,24H2
InChIKeySUKNMWFIEUDXRZ-UHFFFAOYSA-N
XLogP4.45
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-amino-3-chloro-2-pyridinyl)oxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[(5-amino-3-chloro-2-pyridinyl)oxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 169002004) is 6-[(5-amino-3-chloro-2-pyridinyl)oxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[(5-amino-3-chloro-2-pyridinyl)oxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[(5-amino-3-chloro-2-pyridinyl)oxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one is Nc1cnc(Oc2ccc3c(c2)CCN(Cc2ccc(F)cc2)C3=O)c(Cl)c1.
What is the InChIKey of 6-[(5-amino-3-chloro-2-pyridinyl)oxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is SUKNMWFIEUDXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c22-19-10-16(24)11-25-20(19)28-17-5-6-18-14(9-17)7-8-26(21(18)27)12-13-1-3-15(23)4-2-13/h1-6,9-11H,7-8,12,24H2.
What are the key properties of 6-[(5-amino-3-chloro-2-pyridinyl)oxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
6-[(5-amino-3-chloro-2-pyridinyl)oxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 397.84 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-amino-3-chloro-2-pyridinyl)oxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 169002004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).