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

C24H27ClFN3O — CID 166865303

IUPAC2-[(4-chlorocycloheptyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethylphthalazin-1-one
SMILESCc1ccc(-c2nn(CC3CCCC(Cl)CC3)c(=O)c3cc(C)c(C)cc23)c(F)n1
InChIInChI=1S/C24H27ClFN3O/c1-14-11-20-21(12-15(14)2)24(30)29(13-17-5-4-6-18(25)9-8-17)28-22(20)19-10-7-16(3)27-23(19)26/h7,10-12,17-18H,4-6,8-9,13H2,1-3H3
InChIKeyNNZIGDFXUBFONK-UHFFFAOYSA-N
MW427.95 g/mol
LogP5.71
Rot. Bonds3

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

2-[(4-chlorocycloheptyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethylphthalazin-1-one (PubChem CID 166865303) has the molecular formula C24H27ClFN3O and a molecular weight of 427.95 g/mol. Its IUPAC name is 2-[(4-chlorocycloheptyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethylphthalazin-1-one.

Molecular Properties

Compound Name2-[(4-chlorocycloheptyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethylphthalazin-1-one
PubChem CID166865303
Molecular FormulaC24H27ClFN3O
Molecular Weight427.95 g/mol
Exact Mass427.18
IUPAC Name2-[(4-chlorocycloheptyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethylphthalazin-1-one
SMILESCc1ccc(-c2nn(CC3CCCC(Cl)CC3)c(=O)c3cc(C)c(C)cc23)c(F)n1
InChIInChI=1S/C24H27ClFN3O/c1-14-11-20-21(12-15(14)2)24(30)29(13-17-5-4-6-18(25)9-8-17)28-22(20)19-10-7-16(3)27-23(19)26/h7,10-12,17-18H,4-6,8-9,13H2,1-3H3
InChIKeyNNZIGDFXUBFONK-UHFFFAOYSA-N
XLogP5.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.95
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chlorocycloheptyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethylphthalazin-1-one?
The IUPAC name of 2-[(4-chlorocycloheptyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethylphthalazin-1-one (CID 166865303) is 2-[(4-chlorocycloheptyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethylphthalazin-1-one.
What is the SMILES notation for 2-[(4-chlorocycloheptyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethylphthalazin-1-one?
The canonical SMILES for 2-[(4-chlorocycloheptyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethylphthalazin-1-one is Cc1ccc(-c2nn(CC3CCCC(Cl)CC3)c(=O)c3cc(C)c(C)cc23)c(F)n1.
What is the InChIKey of 2-[(4-chlorocycloheptyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethylphthalazin-1-one?
The InChIKey is NNZIGDFXUBFONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O/c1-14-11-20-21(12-15(14)2)24(30)29(13-17-5-4-6-18(25)9-8-17)28-22(20)19-10-7-16(3)27-23(19)26/h7,10-12,17-18H,4-6,8-9,13H2,1-3H3.
What are the key properties of 2-[(4-chlorocycloheptyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethylphthalazin-1-one?
2-[(4-chlorocycloheptyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethylphthalazin-1-one has a molecular weight of 427.95 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorocycloheptyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethylphthalazin-1-one is sourced from PubChem (CID 166865303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).