ethane;10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-oxa-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C40H40N8O5S — CID 154681856

About ethane;10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-oxa-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

ethane;10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-oxa-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 154681856) has the molecular formula C40H40N8O5S and a molecular weight of 744.88 g/mol. Its IUPAC name is ethane;10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-oxa-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

• Compound Name: ethane;10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-oxa-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• PubChem CID: 154681856
• Molecular Formula: C40H40N8O5S
• Molecular Weight: 744.88 g/mol
• Exact Mass: 744.28
• IUPAC Name: ethane;10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-oxa-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• SMILES: CC.COc1cccc(Cn2ncc3c4oc(C)nc4n(C)c3c2=O)c1.Cc1cccc(Cn2ncc3c4sc(Cc5ncco5)cc4n(C)c3c2=O)c1
• InChI: InChI=1S/C21H18N4O2S.C17H16N4O3.C2H6/c1-13-4-3-5-14(8-13)12-25-21(26)19-16(11-23-25)20-17(24(19)2)9-15(28-20)10-18-22-6-7-27-18;1-10-19-16-15(24-10)13-8-18-21(17(22)14(13)20(16)2)9-11-5-4-6-12(7-11)23-3;1-2/h3-9,11H,10,12H2,1-2H3;4-8H,9H2,1-3H3;1-2H3
• InChIKey: QFAPYZAYGFYSFJ-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 140.93 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.88
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-oxa-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The IUPAC name of ethane;10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-oxa-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 154681856) is ethane;10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-oxa-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

What is the SMILES notation for ethane;10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-oxa-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The canonical SMILES for ethane;10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-oxa-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is CC.COc1cccc(Cn2ncc3c4oc(C)nc4n(C)c3c2=O)c1.Cc1cccc(Cn2ncc3c4sc(Cc5ncco5)cc4n(C)c3c2=O)c1.

What is the InChIKey of ethane;10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-oxa-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The InChIKey is QFAPYZAYGFYSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S.C17H16N4O3.C2H6/c1-13-4-3-5-14(8-13)12-25-21(26)19-16(11-23-25)20-17(24(19)2)9-15(28-20)10-18-22-6-7-27-18;1-10-19-16-15(24-10)13-8-18-21(17(22)14(13)20(16)2)9-11-5-4-6-12(7-11)23-3;1-2/h3-9,11H,10,12H2,1-2H3;4-8H,9H2,1-3H3;1-2H3.

What are the key properties of ethane;10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-oxa-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

ethane;10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-oxa-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 744.88 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;10-[(3-methoxyphenyl)methyl]-4,7-dimethyl-3-oxa-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 154681856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).