[2-cyano-2-[[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid

C26H18Cl2FN5O5 — CID 175922209

IUPAC[2-cyano-2-[[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid
SMILESN#CC(=NNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2cccc(F)c2)C3=O)c(Cl)c1)C(=O)NC(=O)O
InChIInChI=1S/C26H18Cl2FN5O5/c27-20-10-17(32-33-22(12-30)24(35)31-26(37)38)11-21(28)23(20)39-18-4-5-19-15(9-18)6-7-34(25(19)36)13-14-2-1-3-16(29)8-14/h1-5,8-11,32H,6-7,13H2,(H,31,35)(H,37,38)
InChIKeyOXYIBFRJRVFPPE-UHFFFAOYSA-N
MW570.36 g/mol
LogP5.21
Rot. Bonds7

About [2-cyano-2-[[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid

[2-cyano-2-[[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid (PubChem CID 175922209) has the molecular formula C26H18Cl2FN5O5 and a molecular weight of 570.36 g/mol. Its IUPAC name is [2-cyano-2-[[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid.

Molecular Properties

Compound Name[2-cyano-2-[[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid
PubChem CID175922209
Molecular FormulaC26H18Cl2FN5O5
Molecular Weight570.36 g/mol
Exact Mass569.07
IUPAC Name[2-cyano-2-[[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid
SMILESN#CC(=NNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2cccc(F)c2)C3=O)c(Cl)c1)C(=O)NC(=O)O
InChIInChI=1S/C26H18Cl2FN5O5/c27-20-10-17(32-33-22(12-30)24(35)31-26(37)38)11-21(28)23(20)39-18-4-5-19-15(9-18)6-7-34(25(19)36)13-14-2-1-3-16(29)8-14/h1-5,8-11,32H,6-7,13H2,(H,31,35)(H,37,38)
InChIKeyOXYIBFRJRVFPPE-UHFFFAOYSA-N
XLogP5.21
TPSA144.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.36
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 [2-cyano-2-[[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid?
The IUPAC name of [2-cyano-2-[[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid (CID 175922209) is [2-cyano-2-[[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid.
What is the SMILES notation for [2-cyano-2-[[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid?
The canonical SMILES for [2-cyano-2-[[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid is N#CC(=NNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2cccc(F)c2)C3=O)c(Cl)c1)C(=O)NC(=O)O.
What is the InChIKey of [2-cyano-2-[[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid?
The InChIKey is OXYIBFRJRVFPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2FN5O5/c27-20-10-17(32-33-22(12-30)24(35)31-26(37)38)11-21(28)23(20)39-18-4-5-19-15(9-18)6-7-34(25(19)36)13-14-2-1-3-16(29)8-14/h1-5,8-11,32H,6-7,13H2,(H,31,35)(H,37,38).
What are the key properties of [2-cyano-2-[[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid?
[2-cyano-2-[[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid has a molecular weight of 570.36 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-[[3,5-dichloro-4-[[2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid is sourced from PubChem (CID 175922209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).