7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide

C20H27N3O2S — CID 18758144

IUPAC7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
SMILESCC(C)CN1c2ccc(N3CCCN(C)CC3)c3cccc(c23)S1(=O)=O
InChIInChI=1S/C20H27N3O2S/c1-15(2)14-23-18-9-8-17(22-11-5-10-21(3)12-13-22)16-6-4-7-19(20(16)18)26(23,24)25/h4,6-9,15H,5,10-14H2,1-3H3
InChIKeyAYNGZLPVIVKCFF-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.15
Rot. Bonds3

About 7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide

7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide (PubChem CID 18758144) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
PubChem CID18758144
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
SMILESCC(C)CN1c2ccc(N3CCCN(C)CC3)c3cccc(c23)S1(=O)=O
InChIInChI=1S/C20H27N3O2S/c1-15(2)14-23-18-9-8-17(22-11-5-10-21(3)12-13-22)16-6-4-7-19(20(16)18)26(23,24)25/h4,6-9,15H,5,10-14H2,1-3H3
InChIKeyAYNGZLPVIVKCFF-UHFFFAOYSA-N
XLogP3.15
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The IUPAC name of 7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide (CID 18758144) is 7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide.
What is the SMILES notation for 7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The canonical SMILES for 7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide is CC(C)CN1c2ccc(N3CCCN(C)CC3)c3cccc(c23)S1(=O)=O.
What is the InChIKey of 7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The InChIKey is AYNGZLPVIVKCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-15(2)14-23-18-9-8-17(22-11-5-10-21(3)12-13-22)16-6-4-7-19(20(16)18)26(23,24)25/h4,6-9,15H,5,10-14H2,1-3H3.
What are the key properties of 7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide has a molecular weight of 373.52 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylpropyl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide is sourced from PubChem (CID 18758144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).