4-benzyl-12,12-dimethyl-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C17H17N3O2S — CID 2026019

IUPAC4-benzyl-12,12-dimethyl-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC1(C)Cc2c(sc3nnn(Cc4ccccc4)c(=O)c23)CO1
InChIInChI=1S/C17H17N3O2S/c1-17(2)8-12-13(10-22-17)23-15-14(12)16(21)20(19-18-15)9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyFTQLZJZYEWTHJG-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.75
Rot. Bonds2

About 4-benzyl-12,12-dimethyl-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-benzyl-12,12-dimethyl-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 2026019) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-benzyl-12,12-dimethyl-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-benzyl-12,12-dimethyl-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID2026019
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name4-benzyl-12,12-dimethyl-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC1(C)Cc2c(sc3nnn(Cc4ccccc4)c(=O)c23)CO1
InChIInChI=1S/C17H17N3O2S/c1-17(2)8-12-13(10-22-17)23-15-14(12)16(21)20(19-18-15)9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyFTQLZJZYEWTHJG-UHFFFAOYSA-N
XLogP2.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-12,12-dimethyl-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

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CID 4919168
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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-12,12-dimethyl-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-benzyl-12,12-dimethyl-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 2026019) is 4-benzyl-12,12-dimethyl-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-benzyl-12,12-dimethyl-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-benzyl-12,12-dimethyl-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC1(C)Cc2c(sc3nnn(Cc4ccccc4)c(=O)c23)CO1.
What is the InChIKey of 4-benzyl-12,12-dimethyl-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is FTQLZJZYEWTHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-17(2)8-12-13(10-22-17)23-15-14(12)16(21)20(19-18-15)9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3.
What are the key properties of 4-benzyl-12,12-dimethyl-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-benzyl-12,12-dimethyl-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 327.41 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-12,12-dimethyl-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 2026019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).