(7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline

C20H23NO4S — CID 7680833

IUPAC(7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3cc4c(cc3[C@H]2C)OCCCO4)cc1
InChIInChI=1S/C20H23NO4S/c1-14-4-6-17(7-5-14)26(22,23)21-9-8-16-12-19-20(13-18(16)15(21)2)25-11-3-10-24-19/h4-7,12-13,15H,3,8-11H2,1-2H3/t15-/m1/s1
InChIKeyCAQLBZIBOZJQKO-OAHLLOKOSA-N
MW373.47 g/mol
LogP3.46
Rot. Bonds2

About (7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline

(7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline (PubChem CID 7680833) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline.

Molecular Properties

Compound Name(7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
PubChem CID7680833
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3cc4c(cc3[C@H]2C)OCCCO4)cc1
InChIInChI=1S/C20H23NO4S/c1-14-4-6-17(7-5-14)26(22,23)21-9-8-16-12-19-20(13-18(16)15(21)2)25-11-3-10-24-19/h4-7,12-13,15H,3,8-11H2,1-2H3/t15-/m1/s1
InChIKeyCAQLBZIBOZJQKO-OAHLLOKOSA-N
XLogP3.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline with MolForge

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Related Compounds

(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
(7S)-8-(2,5-dimethylphenyl)sulfonyl-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 7692745
(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
6-(4-fluorophenyl)sulfonyl-5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110727558
6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3726602
(1S)-2-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6976483
(1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6975909
(1S)-2-(4-bromophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 40943895
2-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinane
CID 110739862
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389
8-(2,5-dimethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899746
8-(4-fluorophenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899843

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The IUPAC name of (7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline (CID 7680833) is (7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline.
What is the SMILES notation for (7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The canonical SMILES for (7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline is Cc1ccc(S(=O)(=O)N2CCc3cc4c(cc3[C@H]2C)OCCCO4)cc1.
What is the InChIKey of (7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The InChIKey is CAQLBZIBOZJQKO-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-14-4-6-17(7-5-14)26(22,23)21-9-8-16-12-19-20(13-18(16)15(21)2)25-11-3-10-24-19/h4-7,12-13,15H,3,8-11H2,1-2H3/t15-/m1/s1.
What are the key properties of (7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
(7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline has a molecular weight of 373.47 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-8-(4-methylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline is sourced from PubChem (CID 7680833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).