N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide

C25H21N3O4 — CID 17450157

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCN(CC1COc2ccccc2O1)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H21N3O4/c1-27(15-18-16-31-21-13-7-8-14-22(21)32-18)25(30)23-19-11-5-6-12-20(19)24(29)28(26-23)17-9-3-2-4-10-17/h2-14,18H,15-16H2,1H3
InChIKeySFHMBUUUVKJMLE-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.30
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide (PubChem CID 17450157) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
PubChem CID17450157
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCN(CC1COc2ccccc2O1)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H21N3O4/c1-27(15-18-16-31-21-13-7-8-14-22(21)32-18)25(30)23-19-11-5-6-12-20(19)24(29)28(26-23)17-9-3-2-4-10-17/h2-14,18H,15-16H2,1H3
InChIKeySFHMBUUUVKJMLE-UHFFFAOYSA-N
XLogP3.30
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
CID 40790989
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 27793935
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 95148453
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 31985102
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide
CID 55597940
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrazine-2-carboxamide
CID 42942619
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide
CID 55379554
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
5-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-N-methyl-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 42950316
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxochromene-2-carboxamide
CID 31979910
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4R)-4-methyl-2,5-dioxo-3-phenylimidazolidin-1-yl]acetamide
CID 30472651
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 125149975

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide (CID 17450157) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide is CN(CC1COc2ccccc2O1)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide?
The InChIKey is SFHMBUUUVKJMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-27(15-18-16-31-21-13-7-8-14-22(21)32-18)25(30)23-19-11-5-6-12-20(19)24(29)28(26-23)17-9-3-2-4-10-17/h2-14,18H,15-16H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 17450157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).