2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide

C22H23N3O6 — CID 53046869

IUPAC2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
SMILESCOc1cc2c(cc1CNC(=O)Cn1cnc3cc4c(cc31)OCCO4)OCCCO2
InChIInChI=1S/C22H23N3O6/c1-27-17-10-21-18(28-3-2-4-29-21)7-14(17)11-23-22(26)12-25-13-24-15-8-19-20(9-16(15)25)31-6-5-30-19/h7-10,13H,2-6,11-12H2,1H3,(H,23,26)
InChIKeyTYFKINAOEGGEKO-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.29
Rot. Bonds5

About 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide

2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide (PubChem CID 53046869) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
PubChem CID53046869
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
SMILESCOc1cc2c(cc1CNC(=O)Cn1cnc3cc4c(cc31)OCCO4)OCCCO2
InChIInChI=1S/C22H23N3O6/c1-27-17-10-21-18(28-3-2-4-29-21)7-14(17)11-23-22(26)12-25-13-24-15-8-19-20(9-16(15)25)31-6-5-30-19/h7-10,13H,2-6,11-12H2,1H3,(H,23,26)
InChIKeyTYFKINAOEGGEKO-UHFFFAOYSA-N
XLogP2.29
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide with MolForge

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Related Compounds

2-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)-N-propan-2-ylacetamide
CID 18525451
2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
CID 86810322
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetamide
CID 95060738
N-(4-chlorophenyl)-2-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide
CID 18525466
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 118782597
2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 95060745
2-(6-methyl-4-oxoquinazolin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 46484361
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
CID 91776968
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 55460415
2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41041007
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-pyrazol-1-ylbenzamide
CID 70716972
3-(2-phenoxyethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazole
CID 18525467

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide?
The IUPAC name of 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide (CID 53046869) is 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide.
What is the SMILES notation for 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide?
The canonical SMILES for 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide is COc1cc2c(cc1CNC(=O)Cn1cnc3cc4c(cc31)OCCO4)OCCCO2.
What is the InChIKey of 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide?
The InChIKey is TYFKINAOEGGEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-27-17-10-21-18(28-3-2-4-29-21)7-14(17)11-23-22(26)12-25-13-24-15-8-19-20(9-16(15)25)31-6-5-30-19/h7-10,13H,2-6,11-12H2,1H3,(H,23,26).
What are the key properties of 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide?
2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide has a molecular weight of 425.44 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide is sourced from PubChem (CID 53046869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).