3-(3,4-dimethoxyphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

C26H23FN4O5 — CID 22334119

IUPAC3-(3,4-dimethoxyphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccc(F)cc3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C26H23FN4O5/c1-35-21-12-11-18(13-22(21)36-2)31-26(34)20-6-4-3-5-19(20)24(30-31)25(33)29-15-23(32)28-14-16-7-9-17(27)10-8-16/h3-13H,14-15H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyWACUTKOPSFMERP-UHFFFAOYSA-N
MW490.49 g/mol
LogP2.59
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

3-(3,4-dimethoxyphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 22334119) has the molecular formula C26H23FN4O5 and a molecular weight of 490.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
PubChem CID22334119
Molecular FormulaC26H23FN4O5
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccc(F)cc3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C26H23FN4O5/c1-35-21-12-11-18(13-22(21)36-2)31-26(34)20-6-4-3-5-19(20)24(30-31)25(33)29-15-23(32)28-14-16-7-9-17(27)10-8-16/h3-13H,14-15H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyWACUTKOPSFMERP-UHFFFAOYSA-N
XLogP2.59
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (CID 22334119) is 3-(3,4-dimethoxyphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccc(F)cc3)c3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is WACUTKOPSFMERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O5/c1-35-21-12-11-18(13-22(21)36-2)31-26(34)20-6-4-3-5-19(20)24(30-31)25(33)29-15-23(32)28-14-16-7-9-17(27)10-8-16/h3-13H,14-15H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
3-(3,4-dimethoxyphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 490.49 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 22334119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).