N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide

C23H18FN3O3 — CID 20970806

IUPACN-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCc3ccc(F)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H18FN3O3/c1-30-18-12-10-17(11-13-18)27-23(29)20-5-3-2-4-19(20)21(26-27)22(28)25-14-15-6-8-16(24)9-7-15/h2-13H,14H2,1H3,(H,25,28)
InChIKeyHZILOWMEGKSSER-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.46
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide

N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 20970806) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID20970806
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC NameN-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCc3ccc(F)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H18FN3O3/c1-30-18-12-10-17(11-13-18)27-23(29)20-5-3-2-4-19(20)21(26-27)22(28)25-14-15-6-8-16(24)9-7-15/h2-13H,14H2,1H3,(H,25,28)
InChIKeyHZILOWMEGKSSER-UHFFFAOYSA-N
XLogP3.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 20970806) is N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCc3ccc(F)cc3)c3ccccc3c2=O)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is HZILOWMEGKSSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3/c1-30-18-12-10-17(11-13-18)27-23(29)20-5-3-2-4-19(20)21(26-27)22(28)25-14-15-6-8-16(24)9-7-15/h2-13H,14H2,1H3,(H,25,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 403.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 20970806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).