benzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid

C23H18FN3O3 — CID 21262536

IUPACbenzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)n1nc(Cc2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H18FN3O3/c24-18-12-10-16(11-13-18)14-21-19-8-4-5-9-20(19)22(28)27(25-21)26(23(29)30)15-17-6-2-1-3-7-17/h1-13H,14-15H2,(H,29,30)
InChIKeyXLJIUOZYRKJEAI-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.94
Rot. Bonds5

About benzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid

benzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid (PubChem CID 21262536) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is benzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid
PubChem CID21262536
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Namebenzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)n1nc(Cc2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H18FN3O3/c24-18-12-10-16(11-13-18)14-21-19-8-4-5-9-20(19)22(28)27(25-21)26(23(29)30)15-17-6-2-1-3-7-17/h1-13H,14-15H2,(H,29,30)
InChIKeyXLJIUOZYRKJEAI-UHFFFAOYSA-N
XLogP3.94
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid?
The IUPAC name of benzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid (CID 21262536) is benzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid?
The canonical SMILES for benzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid is O=C(O)N(Cc1ccccc1)n1nc(Cc2ccc(F)cc2)c2ccccc2c1=O.
What is the InChIKey of benzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid?
The InChIKey is XLJIUOZYRKJEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3/c24-18-12-10-16(11-13-18)14-21-19-8-4-5-9-20(19)22(28)27(25-21)26(23(29)30)15-17-6-2-1-3-7-17/h1-13H,14-15H2,(H,29,30).
What are the key properties of benzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid?
benzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid has a molecular weight of 403.41 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid is sourced from PubChem (CID 21262536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).