6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3,4-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one

C22H17Cl2F2N3O2 — CID 162757991

IUPAC6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3,4-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESNNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(F)c(F)c2)C3=O)c(Cl)c1
InChIInChI=1S/C22H17Cl2F2N3O2/c23-17-9-14(28-27)10-18(24)21(17)31-15-2-3-16-13(8-15)5-6-29(22(16)30)11-12-1-4-19(25)20(26)7-12/h1-4,7-10,28H,5-6,11,27H2
InChIKeyZRSYFWKMWSKVKB-UHFFFAOYSA-N
MW464.30 g/mol
LogP5.55
Rot. Bonds5

About 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3,4-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one

6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3,4-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 162757991) has the molecular formula C22H17Cl2F2N3O2 and a molecular weight of 464.30 g/mol. Its IUPAC name is 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3,4-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3,4-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID162757991
Molecular FormulaC22H17Cl2F2N3O2
Molecular Weight464.30 g/mol
Exact Mass463.07
IUPAC Name6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3,4-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESNNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(F)c(F)c2)C3=O)c(Cl)c1
InChIInChI=1S/C22H17Cl2F2N3O2/c23-17-9-14(28-27)10-18(24)21(17)31-15-2-3-16-13(8-15)5-6-29(22(16)30)11-12-1-4-19(25)20(26)7-12/h1-4,7-10,28H,5-6,11,27H2
InChIKeyZRSYFWKMWSKVKB-UHFFFAOYSA-N
XLogP5.55
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.30
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3,4-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3,4-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 162757991) is 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3,4-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3,4-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3,4-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one is NNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(F)c(F)c2)C3=O)c(Cl)c1.
What is the InChIKey of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3,4-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ZRSYFWKMWSKVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F2N3O2/c23-17-9-14(28-27)10-18(24)21(17)31-15-2-3-16-13(8-15)5-6-29(22(16)30)11-12-1-4-19(25)20(26)7-12/h1-4,7-10,28H,5-6,11,27H2.
What are the key properties of 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3,4-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3,4-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 464.30 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3,4-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 162757991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).