2-[(4-chlorocyclohexyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one

C23H25ClFN3O3 — CID 166865301

IUPAC2-[(4-chlorocyclohexyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one
SMILESCOc1cc2c(-c3ccc(C)nc3F)nn(CC3CCC(Cl)CC3)c(=O)c2cc1OC
InChIInChI=1S/C23H25ClFN3O3/c1-13-4-9-16(22(25)26-13)21-17-10-19(30-2)20(31-3)11-18(17)23(29)28(27-21)12-14-5-7-15(24)8-6-14/h4,9-11,14-15H,5-8,12H2,1-3H3
InChIKeyZAPBBEMJOJOPNT-UHFFFAOYSA-N
MW445.92 g/mol
LogP4.72
Rot. Bonds5

About 2-[(4-chlorocyclohexyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one

2-[(4-chlorocyclohexyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one (PubChem CID 166865301) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is 2-[(4-chlorocyclohexyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one.

Molecular Properties

Compound Name2-[(4-chlorocyclohexyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one
PubChem CID166865301
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Name2-[(4-chlorocyclohexyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one
SMILESCOc1cc2c(-c3ccc(C)nc3F)nn(CC3CCC(Cl)CC3)c(=O)c2cc1OC
InChIInChI=1S/C23H25ClFN3O3/c1-13-4-9-16(22(25)26-13)21-17-10-19(30-2)20(31-3)11-18(17)23(29)28(27-21)12-14-5-7-15(24)8-6-14/h4,9-11,14-15H,5-8,12H2,1-3H3
InChIKeyZAPBBEMJOJOPNT-UHFFFAOYSA-N
XLogP4.72
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorocyclohexyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one?
The IUPAC name of 2-[(4-chlorocyclohexyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one (CID 166865301) is 2-[(4-chlorocyclohexyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one.
What is the SMILES notation for 2-[(4-chlorocyclohexyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one?
The canonical SMILES for 2-[(4-chlorocyclohexyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one is COc1cc2c(-c3ccc(C)nc3F)nn(CC3CCC(Cl)CC3)c(=O)c2cc1OC.
What is the InChIKey of 2-[(4-chlorocyclohexyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one?
The InChIKey is ZAPBBEMJOJOPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c1-13-4-9-16(22(25)26-13)21-17-10-19(30-2)20(31-3)11-18(17)23(29)28(27-21)12-14-5-7-15(24)8-6-14/h4,9-11,14-15H,5-8,12H2,1-3H3.
What are the key properties of 2-[(4-chlorocyclohexyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one?
2-[(4-chlorocyclohexyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one has a molecular weight of 445.92 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorocyclohexyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one is sourced from PubChem (CID 166865301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).