N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide

C20H19N3O3 — CID 46563844

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide
SMILESCc1nc2ccc(C(=O)Nc3ccc4c(c3)OCCCO4)cc2nc1C
InChIInChI=1S/C20H19N3O3/c1-12-13(2)22-17-10-14(4-6-16(17)21-12)20(24)23-15-5-7-18-19(11-15)26-9-3-8-25-18/h4-7,10-11H,3,8-9H2,1-2H3,(H,23,24)
InChIKeyIEANZUXFAIKUHD-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.66
Rot. Bonds2

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide (PubChem CID 46563844) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide
PubChem CID46563844
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide
SMILESCc1nc2ccc(C(=O)Nc3ccc4c(c3)OCCCO4)cc2nc1C
InChIInChI=1S/C20H19N3O3/c1-12-13(2)22-17-10-14(4-6-16(17)21-12)20(24)23-15-5-7-18-19(11-15)26-9-3-8-25-18/h4-7,10-11H,3,8-9H2,1-2H3,(H,23,24)
InChIKeyIEANZUXFAIKUHD-UHFFFAOYSA-N
XLogP3.66
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide (CID 46563844) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide is Cc1nc2ccc(C(=O)Nc3ccc4c(c3)OCCCO4)cc2nc1C.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide?
The InChIKey is IEANZUXFAIKUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-12-13(2)22-17-10-14(4-6-16(17)21-12)20(24)23-15-5-7-18-19(11-15)26-9-3-8-25-18/h4-7,10-11H,3,8-9H2,1-2H3,(H,23,24).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide is sourced from PubChem (CID 46563844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).