3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide

C27H24FN3O — CID 67020477

IUPAC3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide
SMILESCc1ccc(C(=O)NC2(C)CC2)cc1-c1ccc2c(-c3ccc(F)cc3C)nncc2c1
InChIInChI=1S/C27H24FN3O/c1-16-4-5-19(26(32)30-27(3)10-11-27)14-24(16)18-6-8-23-20(13-18)15-29-31-25(23)22-9-7-21(28)12-17(22)2/h4-9,12-15H,10-11H2,1-3H3,(H,30,32)
InChIKeyLNMNDMXGYANOLT-UHFFFAOYSA-N
MW425.51 g/mol
LogP6.00
Rot. Bonds4

About 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide

3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide (PubChem CID 67020477) has the molecular formula C27H24FN3O and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide.

Molecular Properties

Compound Name3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide
PubChem CID67020477
Molecular FormulaC27H24FN3O
Molecular Weight425.51 g/mol
Exact Mass425.19
IUPAC Name3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide
SMILESCc1ccc(C(=O)NC2(C)CC2)cc1-c1ccc2c(-c3ccc(F)cc3C)nncc2c1
InChIInChI=1S/C27H24FN3O/c1-16-4-5-19(26(32)30-27(3)10-11-27)14-24(16)18-6-8-23-20(13-18)15-29-31-25(23)22-9-7-21(28)12-17(22)2/h4-9,12-15H,10-11H2,1-3H3,(H,30,32)
InChIKeyLNMNDMXGYANOLT-UHFFFAOYSA-N
XLogP6.00
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide?
The IUPAC name of 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide (CID 67020477) is 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide.
What is the SMILES notation for 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide?
The canonical SMILES for 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide is Cc1ccc(C(=O)NC2(C)CC2)cc1-c1ccc2c(-c3ccc(F)cc3C)nncc2c1.
What is the InChIKey of 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide?
The InChIKey is LNMNDMXGYANOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O/c1-16-4-5-19(26(32)30-27(3)10-11-27)14-24(16)18-6-8-23-20(13-18)15-29-31-25(23)22-9-7-21(28)12-17(22)2/h4-9,12-15H,10-11H2,1-3H3,(H,30,32).
What are the key properties of 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide?
3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide has a molecular weight of 425.51 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-2-methylphenyl)phthalazin-6-yl]-4-methyl-N-(1-methylcyclopropyl)benzamide is sourced from PubChem (CID 67020477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).