N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C24H27F2N3O4 — CID 55612115

IUPACN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCCOc1cc(CN(C)C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)ccc1OC(F)F
InChIInChI=1S/C24H27F2N3O4/c1-5-32-20-12-16(10-11-19(20)33-24(25)26)14-28(4)23(31)21-17-8-6-7-9-18(17)22(30)29(27-21)13-15(2)3/h6-12,15,24H,5,13-14H2,1-4H3
InChIKeyOBEQSTPRYRARIW-UHFFFAOYSA-N
MW459.49 g/mol
LogP4.32
Rot. Bonds9

About N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 55612115) has the molecular formula C24H27F2N3O4 and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID55612115
Molecular FormulaC24H27F2N3O4
Molecular Weight459.49 g/mol
Exact Mass459.20
IUPAC NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCCOc1cc(CN(C)C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)ccc1OC(F)F
InChIInChI=1S/C24H27F2N3O4/c1-5-32-20-12-16(10-11-19(20)33-24(25)26)14-28(4)23(31)21-17-8-6-7-9-18(17)22(30)29(27-21)13-15(2)3/h6-12,15,24H,5,13-14H2,1-4H3
InChIKeyOBEQSTPRYRARIW-UHFFFAOYSA-N
XLogP4.32
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 55612014
N-methyl-N-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51158160
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-2-phenylsulfanylacetamide
CID 55612167
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N,5-dimethylthiophene-2-carboxamide
CID 55612240
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 134054462
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-5-fluoro-N,2-dimethylbenzamide
CID 55612338
3-amino-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-phenylpropanamide;hydrochloride
CID 119949697
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55400241
N-[(3-fluorophenyl)methyl]-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 78781512
2-amino-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylpentanamide;hydrochloride
CID 119285906
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 111596732
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-phenylpropanamide
CID 46406054

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 55612115) is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is CCOc1cc(CN(C)C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)ccc1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is OBEQSTPRYRARIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O4/c1-5-32-20-12-16(10-11-19(20)33-24(25)26)14-28(4)23(31)21-17-8-6-7-9-18(17)22(30)29(27-21)13-15(2)3/h6-12,15,24H,5,13-14H2,1-4H3.
What are the key properties of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 459.49 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55612115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).