N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide

C19H17N3O4 — CID 27793935

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H17N3O4/c1-22(10-12-11-25-15-8-4-5-9-16(15)26-12)19(24)17-13-6-2-3-7-14(13)18(23)21-20-17/h2-9,12H,10-11H2,1H3,(H,21,23)/t12-/m1/s1
InChIKeyYXUOWPLVQUUOAE-GFCCVEGCSA-N
MW351.36 g/mol
LogP1.84
Rot. Bonds3

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 27793935) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID27793935
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H17N3O4/c1-22(10-12-11-25-15-8-4-5-9-16(15)26-12)19(24)17-13-6-2-3-7-14(13)18(23)21-20-17/h2-9,12H,10-11H2,1H3,(H,21,23)/t12-/m1/s1
InChIKeyYXUOWPLVQUUOAE-GFCCVEGCSA-N
XLogP1.84
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide with MolForge

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Related Compounds

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N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
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CID 42942619
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
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CID 31979910
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N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 133108342
5-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 94521608
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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide (CID 27793935) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide is CN(C[C@@H]1COc2ccccc2O1)C(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is YXUOWPLVQUUOAE-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-22(10-12-11-25-15-8-4-5-9-16(15)26-12)19(24)17-13-6-2-3-7-14(13)18(23)21-20-17/h2-9,12H,10-11H2,1H3,(H,21,23)/t12-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 351.36 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 27793935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).