(7R)-7-methyl-8-(2,3,5,6-tetramethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline

C23H29NO4S — CID 7679257

IUPAC(7R)-7-methyl-8-(2,3,5,6-tetramethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCc3cc4c(cc3[C@H]2C)OCCCO4)c1C
InChIInChI=1S/C23H29NO4S/c1-14-11-15(2)17(4)23(16(14)3)29(25,26)24-8-7-19-12-21-22(13-20(19)18(24)5)28-10-6-9-27-21/h11-13,18H,6-10H2,1-5H3/t18-/m1/s1
InChIKeyZUNNPCIBJPQIJF-GOSISDBHSA-N
MW415.56 g/mol
LogP4.39
Rot. Bonds2

About (7R)-7-methyl-8-(2,3,5,6-tetramethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline

(7R)-7-methyl-8-(2,3,5,6-tetramethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline (PubChem CID 7679257) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is (7R)-7-methyl-8-(2,3,5,6-tetramethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline.

Molecular Properties

Compound Name(7R)-7-methyl-8-(2,3,5,6-tetramethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
PubChem CID7679257
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name(7R)-7-methyl-8-(2,3,5,6-tetramethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCc3cc4c(cc3[C@H]2C)OCCCO4)c1C
InChIInChI=1S/C23H29NO4S/c1-14-11-15(2)17(4)23(16(14)3)29(25,26)24-8-7-19-12-21-22(13-20(19)18(24)5)28-10-6-9-27-21/h11-13,18H,6-10H2,1-5H3/t18-/m1/s1
InChIKeyZUNNPCIBJPQIJF-GOSISDBHSA-N
XLogP4.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
(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)-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
6-(4-fluorophenyl)sulfonyl-5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110727558
(7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide
CID 51857953
8-(2,5-dimethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899746
2-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-amine
CID 115312556
[3-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786318
8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 110457273
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-3-amine
CID 43605392
6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3726602
2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 40944828

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-8-(2,3,5,6-tetramethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The IUPAC name of (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) is (7R)-7-methyl-8-(2,3,5,6-tetramethylphenyl)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-(2,3,5,6-tetramethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The canonical SMILES for (7R)-7-methyl-8-(2,3,5,6-tetramethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline is Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3cc4c(cc3[C@H]2C)OCCCO4)c1C.
What is the InChIKey of (7R)-7-methyl-8-(2,3,5,6-tetramethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The InChIKey is ZUNNPCIBJPQIJF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-14-11-15(2)17(4)23(16(14)3)29(25,26)24-8-7-19-12-21-22(13-20(19)18(24)5)28-10-6-9-27-21/h11-13,18H,6-10H2,1-5H3/t18-/m1/s1.
What are the key properties of (7R)-7-methyl-8-(2,3,5,6-tetramethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
(7R)-7-methyl-8-(2,3,5,6-tetramethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline has a molecular weight of 415.56 g/mol, XLogP of 4.39, 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-(2,3,5,6-tetramethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline is sourced from PubChem (CID 7679257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).