2-[(13-methyl-11-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-1-(4-phenylphenyl)ethanone

C30H21N3O2S — CID 2814577

About 2-[(13-methyl-11-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-1-(4-phenylphenyl)ethanone

2-[(13-methyl-11-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-1-(4-phenylphenyl)ethanone (PubChem CID 2814577) has the molecular formula C30H21N3O2S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[(13-methyl-11-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-1-(4-phenylphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[(13-methyl-11-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
• PubChem CID: 2814577
• Molecular Formula: C30H21N3O2S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.14
• IUPAC Name: 2-[(13-methyl-11-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
• SMILES: Cc1cc(-c2ccccc2)nc2oc3c(SCC(=O)c4ccc(-c5ccccc5)cc4)ncnc3c12
• InChI: InChI=1S/C30H21N3O2S/c1-19-16-24(22-10-6-3-7-11-22)33-29-26(19)27-28(35-29)30(32-18-31-27)36-17-25(34)23-14-12-21(13-15-23)20-8-4-2-5-9-20/h2-16,18H,17H2,1H3
• InChIKey: OPNVFDUOSCACMA-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 68.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(13-methyl-11-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-1-(4-phenylphenyl)ethanone?

The IUPAC name of 2-[(13-methyl-11-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-1-(4-phenylphenyl)ethanone (CID 2814577) is 2-[(13-methyl-11-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-1-(4-phenylphenyl)ethanone.

What is the SMILES notation for 2-[(13-methyl-11-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-1-(4-phenylphenyl)ethanone?

The canonical SMILES for 2-[(13-methyl-11-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-1-(4-phenylphenyl)ethanone is Cc1cc(-c2ccccc2)nc2oc3c(SCC(=O)c4ccc(-c5ccccc5)cc4)ncnc3c12.

What is the InChIKey of 2-[(13-methyl-11-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-1-(4-phenylphenyl)ethanone?

The InChIKey is OPNVFDUOSCACMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O2S/c1-19-16-24(22-10-6-3-7-11-22)33-29-26(19)27-28(35-29)30(32-18-31-27)36-17-25(34)23-14-12-21(13-15-23)20-8-4-2-5-9-20/h2-16,18H,17H2,1H3.

What are the key properties of 2-[(13-methyl-11-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-1-(4-phenylphenyl)ethanone?

2-[(13-methyl-11-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-1-(4-phenylphenyl)ethanone has a molecular weight of 487.58 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(13-methyl-11-phenyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)sulfanyl]-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 2814577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).