N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide

C20H19N3O4 — CID 2648456

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)NCCc2ccc3c(c2)OCCO3)c2ccccc2c1=O
InChIInChI=1S/C20H19N3O4/c1-23-20(25)15-5-3-2-4-14(15)18(22-23)19(24)21-9-8-13-6-7-16-17(12-13)27-11-10-26-16/h2-7,12H,8-11H2,1H3,(H,21,24)
InChIKeyCMEHMBRFAPCWIT-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.68
Rot. Bonds4

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 2648456) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID2648456
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)NCCc2ccc3c(c2)OCCO3)c2ccccc2c1=O
InChIInChI=1S/C20H19N3O4/c1-23-20(25)15-5-3-2-4-14(15)18(22-23)19(24)21-9-8-13-6-7-16-17(12-13)27-11-10-26-16/h2-7,12H,8-11H2,1H3,(H,21,24)
InChIKeyCMEHMBRFAPCWIT-UHFFFAOYSA-N
XLogP1.68
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 2648456) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)NCCc2ccc3c(c2)OCCO3)c2ccccc2c1=O.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is CMEHMBRFAPCWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-23-20(25)15-5-3-2-4-14(15)18(22-23)19(24)21-9-8-13-6-7-16-17(12-13)27-11-10-26-16/h2-7,12H,8-11H2,1H3,(H,21,24).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 2648456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).