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

C21H21N3O4 — CID 4790663

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)NCCc2ccc3c(c2)OCCO3)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O4/c1-2-24-21(26)16-6-4-3-5-15(16)19(23-24)20(25)22-10-9-14-7-8-17-18(13-14)28-12-11-27-17/h3-8,13H,2,9-12H2,1H3,(H,22,25)
InChIKeyUHVFXSCUAIQXOG-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.16
Rot. Bonds5

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

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide (PubChem CID 4790663) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
PubChem CID4790663
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)NCCc2ccc3c(c2)OCCO3)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O4/c1-2-24-21(26)16-6-4-3-5-15(16)19(23-24)20(25)22-10-9-14-7-8-17-18(13-14)28-12-11-27-17/h3-8,13H,2,9-12H2,1H3,(H,22,25)
InChIKeyUHVFXSCUAIQXOG-UHFFFAOYSA-N
XLogP2.16
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.16
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-ethyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide (CID 4790663) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)NCCc2ccc3c(c2)OCCO3)c2ccccc2c1=O.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
The InChIKey is UHVFXSCUAIQXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-2-24-21(26)16-6-4-3-5-15(16)19(23-24)20(25)22-10-9-14-7-8-17-18(13-14)28-12-11-27-17/h3-8,13H,2,9-12H2,1H3,(H,22,25).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.16, 5 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-ethyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4790663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).