3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C15H19N5O3S — CID 67278332

IUPAC3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCS(=O)(=O)N1CCCC(n2c(=O)[nH]c3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C15H19N5O3S/c1-24(22,23)19-7-2-3-10(5-8-19)20-13-11-4-6-16-14(11)17-9-12(13)18-15(20)21/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,16,17)(H,18,21)
InChIKeyMEJNKWBYJDYSIR-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.19
Rot. Bonds2

About 3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 67278332) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID67278332
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCS(=O)(=O)N1CCCC(n2c(=O)[nH]c3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C15H19N5O3S/c1-24(22,23)19-7-2-3-10(5-8-19)20-13-11-4-6-16-14(11)17-9-12(13)18-15(20)21/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,16,17)(H,18,21)
InChIKeyMEJNKWBYJDYSIR-UHFFFAOYSA-N
XLogP1.19
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 67278332) is 3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is CS(=O)(=O)N1CCCC(n2c(=O)[nH]c3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is MEJNKWBYJDYSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-24(22,23)19-7-2-3-10(5-8-19)20-13-11-4-6-16-14(11)17-9-12(13)18-15(20)21/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,16,17)(H,18,21).
What are the key properties of 3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 349.42 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 67278332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).