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

C21H22FN3O2 — CID 4790762

IUPACN-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)CCn1nc(C(=O)NCc2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H22FN3O2/c1-14(2)11-12-25-21(27)18-6-4-3-5-17(18)19(24-25)20(26)23-13-15-7-9-16(22)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,23,26)
InChIKeyQTKOKPBILUQABF-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.51
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide (PubChem CID 4790762) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide
PubChem CID4790762
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC NameN-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)CCn1nc(C(=O)NCc2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H22FN3O2/c1-14(2)11-12-25-21(27)18-6-4-3-5-17(18)19(24-25)20(26)23-13-15-7-9-16(22)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,23,26)
InChIKeyQTKOKPBILUQABF-UHFFFAOYSA-N
XLogP3.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153
N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55575710
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420062
N-[(4-fluorophenyl)methyl]-1-methylindazole-3-carboxamide
CID 71822185
1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea
CID 8767000
3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide
CID 52654082
1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8767024
N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide
CID 2116251
N-(3,5-difluorophenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 134061493
3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9152725
3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
CID 9320304
N-[(2-methoxyphenyl)methyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 2713287

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide (CID 4790762) is N-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide is CC(C)CCn1nc(C(=O)NCc2ccc(F)cc2)c2ccccc2c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is QTKOKPBILUQABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-14(2)11-12-25-21(27)18-6-4-3-5-17(18)19(24-25)20(26)23-13-15-7-9-16(22)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,23,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide?
N-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 367.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4790762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).