4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(dimethylamino)benzo[e]benzimidazol-5-one

C22H19N3O3 — CID 134536707

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(dimethylamino)benzo[e]benzimidazol-5-one
SMILESCN(C)C1=NC2=C(c3ccc4c(c3)OCCCO4)C(=O)c3ccccc3C2=N1
InChIInChI=1S/C22H19N3O3/c1-25(2)22-23-19-14-6-3-4-7-15(14)21(26)18(20(19)24-22)13-8-9-16-17(12-13)28-11-5-10-27-16/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyYRCWDOFKKLSCCM-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.18
Rot. Bonds1

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(dimethylamino)benzo[e]benzimidazol-5-one

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(dimethylamino)benzo[e]benzimidazol-5-one (PubChem CID 134536707) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(dimethylamino)benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(dimethylamino)benzo[e]benzimidazol-5-one
PubChem CID134536707
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(dimethylamino)benzo[e]benzimidazol-5-one
SMILESCN(C)C1=NC2=C(c3ccc4c(c3)OCCCO4)C(=O)c3ccccc3C2=N1
InChIInChI=1S/C22H19N3O3/c1-25(2)22-23-19-14-6-3-4-7-15(14)21(26)18(20(19)24-22)13-8-9-16-17(12-13)28-11-5-10-27-16/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyYRCWDOFKKLSCCM-UHFFFAOYSA-N
XLogP3.18
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

7-naphthalen-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 22299009
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one
CID 146083867
7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 58689144
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
CID 9320259
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one
CID 112558898
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline
CID 81289628
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid
CID 167810610
2,7,16,21-tetraoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene-8,15-dione
CID 102529624
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one
CID 17496133
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine
CID 96668348

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(dimethylamino)benzo[e]benzimidazol-5-one?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(dimethylamino)benzo[e]benzimidazol-5-one (CID 134536707) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(dimethylamino)benzo[e]benzimidazol-5-one.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(dimethylamino)benzo[e]benzimidazol-5-one?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(dimethylamino)benzo[e]benzimidazol-5-one is CN(C)C1=NC2=C(c3ccc4c(c3)OCCCO4)C(=O)c3ccccc3C2=N1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(dimethylamino)benzo[e]benzimidazol-5-one?
The InChIKey is YRCWDOFKKLSCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-25(2)22-23-19-14-6-3-4-7-15(14)21(26)18(20(19)24-22)13-8-9-16-17(12-13)28-11-5-10-27-16/h3-4,6-9,12H,5,10-11H2,1-2H3.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(dimethylamino)benzo[e]benzimidazol-5-one?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(dimethylamino)benzo[e]benzimidazol-5-one has a molecular weight of 373.41 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(dimethylamino)benzo[e]benzimidazol-5-one is sourced from PubChem (CID 134536707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).