N-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C20H19F2N3O3 — CID 49337556

IUPACN-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NCc2cccc(OC(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C20H19F2N3O3/c1-12(2)25-19(27)16-9-4-3-8-15(16)17(24-25)18(26)23-11-13-6-5-7-14(10-13)28-20(21)22/h3-10,12,20H,11H2,1-2H3,(H,23,26)
InChIKeyWFBHQKDDUICZGQ-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.51
Rot. Bonds6

About N-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 49337556) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID49337556
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC NameN-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NCc2cccc(OC(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C20H19F2N3O3/c1-12(2)25-19(27)16-9-4-3-8-15(16)17(24-25)18(26)23-11-13-6-5-7-14(10-13)28-20(21)22/h3-10,12,20H,11H2,1-2H3,(H,23,26)
InChIKeyWFBHQKDDUICZGQ-UHFFFAOYSA-N
XLogP3.51
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 46461819
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 55801632
N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78797116
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46607540
4-oxo-3-propan-2-yl-N-[1-(3-propan-2-yloxyphenyl)ethyl]phthalazine-1-carboxamide
CID 46470773
4-oxo-3-propan-2-yl-N-(pyridin-2-ylmethyl)phthalazine-1-carboxamide
CID 46651958
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86898044
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86980964
N-(3-methylpentan-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86839446
N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 111461070
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 49337556) is N-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CC(C)n1nc(C(=O)NCc2cccc(OC(F)F)c2)c2ccccc2c1=O.
What is the InChIKey of N-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is WFBHQKDDUICZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c1-12(2)25-19(27)16-9-4-3-8-15(16)17(24-25)18(26)23-11-13-6-5-7-14(10-13)28-20(21)22/h3-10,12,20H,11H2,1-2H3,(H,23,26).
What are the key properties of N-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 387.39 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 49337556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).