7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

C20H18N4O3S — CID 139582404

IUPAC7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1\c(S(C)(=O)=O)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccccc1
InChIInChI=1S/C20H18N4O3S/c1-13-8-9-17-22-19-15(20(25)23(17)11-13)10-16(28(2,26)27)18(21)24(19)12-14-6-4-3-5-7-14/h3-11,21H,12H2,1-2H3/b21-18+
InChIKeyVWZRTBVZOQSOIH-DYTRJAOYSA-N
MW394.46 g/mol
LogP1.89
Rot. Bonds3

About 7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 139582404) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID139582404
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1\c(S(C)(=O)=O)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccccc1
InChIInChI=1S/C20H18N4O3S/c1-13-8-9-17-22-19-15(20(25)23(17)11-13)10-16(28(2,26)27)18(21)24(19)12-14-6-4-3-5-7-14/h3-11,21H,12H2,1-2H3/b21-18+
InChIKeyVWZRTBVZOQSOIH-DYTRJAOYSA-N
XLogP1.89
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 139582404) is 7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.
What is the SMILES notation for 7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is [H]/N=c1\c(S(C)(=O)=O)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccccc1.
What is the InChIKey of 7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is VWZRTBVZOQSOIH-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-13-8-9-17-22-19-15(20(25)23(17)11-13)10-16(28(2,26)27)18(21)24(19)12-14-6-4-3-5-7-14/h3-11,21H,12H2,1-2H3/b21-18+.
What are the key properties of 7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 394.46 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 139582404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).