5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C19H23N3OS — CID 136816202

IUPAC5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCSc1ccc(CN2C3CCC2Cc2c(nc(C)[nH]c2=O)C3)cc1
InChIInChI=1S/C19H23N3OS/c1-12-20-18-10-15-6-5-14(9-17(18)19(23)21-12)22(15)11-13-3-7-16(24-2)8-4-13/h3-4,7-8,14-15H,5-6,9-11H2,1-2H3,(H,20,21,23)
InChIKeyHNLGFJPBYMKRCE-UHFFFAOYSA-N
MW341.48 g/mol
LogP2.93
Rot. Bonds3

About 5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 136816202) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID136816202
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCSc1ccc(CN2C3CCC2Cc2c(nc(C)[nH]c2=O)C3)cc1
InChIInChI=1S/C19H23N3OS/c1-12-20-18-10-15-6-5-14(9-17(18)19(23)21-12)22(15)11-13-3-7-16(24-2)8-4-13/h3-4,7-8,14-15H,5-6,9-11H2,1-2H3,(H,20,21,23)
InChIKeyHNLGFJPBYMKRCE-UHFFFAOYSA-N
XLogP2.93
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of 5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 136816202) is 5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for 5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for 5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is CSc1ccc(CN2C3CCC2Cc2c(nc(C)[nH]c2=O)C3)cc1.
What is the InChIKey of 5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is HNLGFJPBYMKRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-12-20-18-10-15-6-5-14(9-17(18)19(23)21-12)22(15)11-13-3-7-16(24-2)8-4-13/h3-4,7-8,14-15H,5-6,9-11H2,1-2H3,(H,20,21,23).
What are the key properties of 5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 341.48 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 136816202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).