N-[7-bromo-4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-2-(3,5-difluorophenyl)acetamide

C23H16BrF2N3O3 — CID 67159879

IUPACN-[7-bromo-4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-2-(3,5-difluorophenyl)acetamide
SMILESCOc1ccc(-c2nn(NC(=O)Cc3cc(F)cc(F)c3)c(=O)c3cc(Br)ccc23)cc1
InChIInChI=1S/C23H16BrF2N3O3/c1-32-18-5-2-14(3-6-18)22-19-7-4-15(24)11-20(19)23(31)29(28-22)27-21(30)10-13-8-16(25)12-17(26)9-13/h2-9,11-12H,10H2,1H3,(H,27,30)
InChIKeyDPXCQZWZOMNANP-UHFFFAOYSA-N
MW500.30 g/mol
LogP4.43
Rot. Bonds5

About N-[7-bromo-4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-2-(3,5-difluorophenyl)acetamide

N-[7-bromo-4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-2-(3,5-difluorophenyl)acetamide (PubChem CID 67159879) has the molecular formula C23H16BrF2N3O3 and a molecular weight of 500.30 g/mol. Its IUPAC name is N-[7-bromo-4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-2-(3,5-difluorophenyl)acetamide.

Molecular Properties

Compound NameN-[7-bromo-4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-2-(3,5-difluorophenyl)acetamide
PubChem CID67159879
Molecular FormulaC23H16BrF2N3O3
Molecular Weight500.30 g/mol
Exact Mass499.03
IUPAC NameN-[7-bromo-4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-2-(3,5-difluorophenyl)acetamide
SMILESCOc1ccc(-c2nn(NC(=O)Cc3cc(F)cc(F)c3)c(=O)c3cc(Br)ccc23)cc1
InChIInChI=1S/C23H16BrF2N3O3/c1-32-18-5-2-14(3-6-18)22-19-7-4-15(24)11-20(19)23(31)29(28-22)27-21(30)10-13-8-16(25)12-17(26)9-13/h2-9,11-12H,10H2,1H3,(H,27,30)
InChIKeyDPXCQZWZOMNANP-UHFFFAOYSA-N
XLogP4.43
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.30
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-bromo-4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-2-(3,5-difluorophenyl)acetamide?
The IUPAC name of N-[7-bromo-4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-2-(3,5-difluorophenyl)acetamide (CID 67159879) is N-[7-bromo-4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-2-(3,5-difluorophenyl)acetamide.
What is the SMILES notation for N-[7-bromo-4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-2-(3,5-difluorophenyl)acetamide?
The canonical SMILES for N-[7-bromo-4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-2-(3,5-difluorophenyl)acetamide is COc1ccc(-c2nn(NC(=O)Cc3cc(F)cc(F)c3)c(=O)c3cc(Br)ccc23)cc1.
What is the InChIKey of N-[7-bromo-4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-2-(3,5-difluorophenyl)acetamide?
The InChIKey is DPXCQZWZOMNANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF2N3O3/c1-32-18-5-2-14(3-6-18)22-19-7-4-15(24)11-20(19)23(31)29(28-22)27-21(30)10-13-8-16(25)12-17(26)9-13/h2-9,11-12H,10H2,1H3,(H,27,30).
What are the key properties of N-[7-bromo-4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-2-(3,5-difluorophenyl)acetamide?
N-[7-bromo-4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-2-(3,5-difluorophenyl)acetamide has a molecular weight of 500.30 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bromo-4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-2-(3,5-difluorophenyl)acetamide is sourced from PubChem (CID 67159879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).