N-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide

C22H15ClFN3O3 — CID 5130322

IUPACN-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3Cl)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H15ClFN3O3/c1-30-15-9-7-14(8-10-15)27-22(29)17-5-3-2-4-16(17)20(26-27)21(28)25-19-11-6-13(24)12-18(19)23/h2-12H,1H3,(H,25,28)
InChIKeyVPPKJZUEZXRWPZ-UHFFFAOYSA-N
MW423.83 g/mol
LogP4.44
Rot. Bonds4

About N-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide

N-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 5130322) has the molecular formula C22H15ClFN3O3 and a molecular weight of 423.83 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID5130322
Molecular FormulaC22H15ClFN3O3
Molecular Weight423.83 g/mol
Exact Mass423.08
IUPAC NameN-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3Cl)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H15ClFN3O3/c1-30-15-9-7-14(8-10-15)27-22(29)17-5-3-2-4-16(17)20(26-27)21(28)25-19-11-6-13(24)12-18(19)23/h2-12H,1H3,(H,25,28)
InChIKeyVPPKJZUEZXRWPZ-UHFFFAOYSA-N
XLogP4.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 5130322) is N-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3Cl)c3ccccc3c2=O)cc1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is VPPKJZUEZXRWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O3/c1-30-15-9-7-14(8-10-15)27-22(29)17-5-3-2-4-16(17)20(26-27)21(28)25-19-11-6-13(24)12-18(19)23/h2-12H,1H3,(H,25,28).
What are the key properties of N-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 423.83 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 5130322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).