12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C18H18N4O3S — CID 53183857

IUPAC12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc[nH]n13)CN(S(=O)(=O)c1ccc3c(c1)CCC3)CC2
InChIInChI=1S/C18H18N4O3S/c23-18-15-7-9-21(11-16(15)20-17-6-8-19-22(17)18)26(24,25)14-5-4-12-2-1-3-13(12)10-14/h4-6,8,10,19H,1-3,7,9,11H2
InChIKeyCMWGTGMTTZWGPG-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.26
Rot. Bonds2

About 12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183857) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183857
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc[nH]n13)CN(S(=O)(=O)c1ccc3c(c1)CCC3)CC2
InChIInChI=1S/C18H18N4O3S/c23-18-15-7-9-21(11-16(15)20-17-6-8-19-22(17)18)26(24,25)14-5-4-12-2-1-3-13(12)10-14/h4-6,8,10,19H,1-3,7,9,11H2
InChIKeyCMWGTGMTTZWGPG-UHFFFAOYSA-N
XLogP1.26
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183857) is 12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc[nH]n13)CN(S(=O)(=O)c1ccc3c(c1)CCC3)CC2.
What is the InChIKey of 12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is CMWGTGMTTZWGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c23-18-15-7-9-21(11-16(15)20-17-6-8-19-22(17)18)26(24,25)14-5-4-12-2-1-3-13(12)10-14/h4-6,8,10,19H,1-3,7,9,11H2.
What are the key properties of 12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 370.43 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).