(7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline

C21H23NO6S — CID 7679680

IUPAC(7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
SMILESC[C@@H]1c2cc3c(cc2CCN1S(=O)(=O)c1ccc2c(c1)OCCO2)OCCCO3
InChIInChI=1S/C21H23NO6S/c1-14-17-13-21-19(25-7-2-8-26-21)11-15(17)5-6-22(14)29(23,24)16-3-4-18-20(12-16)28-10-9-27-18/h3-4,11-14H,2,5-10H2,1H3/t14-/m1/s1
InChIKeyKDHVHXUKVUCESP-CQSZACIVSA-N
MW417.48 g/mol
LogP2.93
Rot. Bonds2

About (7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline

(7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline (PubChem CID 7679680) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is (7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline.

Molecular Properties

Compound Name(7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
PubChem CID7679680
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name(7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
SMILESC[C@@H]1c2cc3c(cc2CCN1S(=O)(=O)c1ccc2c(c1)OCCO2)OCCCO3
InChIInChI=1S/C21H23NO6S/c1-14-17-13-21-19(25-7-2-8-26-21)11-15(17)5-6-22(14)29(23,24)16-3-4-18-20(12-16)28-10-9-27-18/h3-4,11-14H,2,5-10H2,1H3/t14-/m1/s1
InChIKeyKDHVHXUKVUCESP-CQSZACIVSA-N
XLogP2.93
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline with MolForge

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

Launch Full Analysis

Related Compounds

(7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 7680833
(7R)-7-methyl-8-(2,3,5,6-tetramethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 7679257
(7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 7692745
6-(4-fluorophenyl)sulfonyl-5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110727558
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine
CID 122331860
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
CID 75412879
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-2-amine
CID 43146942
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
CID 45475737
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
CID 119980536
(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
CID 115301679
2-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpyrrolidine
CID 102788611

Frequently Asked Questions

What is the IUPAC name of (7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The IUPAC name of (7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline (CID 7679680) is (7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline.
What is the SMILES notation for (7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The canonical SMILES for (7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline is C[C@@H]1c2cc3c(cc2CCN1S(=O)(=O)c1ccc2c(c1)OCCO2)OCCCO3.
What is the InChIKey of (7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The InChIKey is KDHVHXUKVUCESP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-14-17-13-21-19(25-7-2-8-26-21)11-15(17)5-6-22(14)29(23,24)16-3-4-18-20(12-16)28-10-9-27-18/h3-4,11-14H,2,5-10H2,1H3/t14-/m1/s1.
What are the key properties of (7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
(7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline has a molecular weight of 417.48 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline is sourced from PubChem (CID 7679680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).