10-[[3-methoxy-5-[7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-12-yl]phenyl]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

C38H32N8O5S — CID 155067883

About 10-[[3-methoxy-5-[7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-12-yl]phenyl]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

10-[[3-methoxy-5-[7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-12-yl]phenyl]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 (PubChem CID 155067883) has the molecular formula C38H32N8O5S and a molecular weight of 712.79 g/mol. Its IUPAC name is 10-[[3-methoxy-5-[7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-12-yl]phenyl]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.

Molecular Properties

• Compound Name: 10-[[3-methoxy-5-[7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-12-yl]phenyl]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
• PubChem CID: 155067883
• Molecular Formula: C38H32N8O5S
• Molecular Weight: 712.79 g/mol
• Exact Mass: 712.22
• IUPAC Name: 10-[[3-methoxy-5-[7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-12-yl]phenyl]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
• SMILES: COc1cc(Cn2ncc3c4oc(C)nc4n(C)c3c2=O)cc(-c2nn(Cc3cccc(C)c3)c(=O)c3c2c2sc(Cc4ncco4)cc2n3C)c1
• InChI: InChI=1S/C38H32N8O5S/c1-20-7-6-8-22(11-20)18-46-38(48)33-30(35-28(43(33)3)15-26(52-35)16-29-39-9-10-50-29)31(42-46)24-12-23(13-25(14-24)49-5)19-45-37(47)32-27(17-40-45)34-36(44(32)4)41-21(2)51-34/h6-15,17H,16,18-19H2,1-5H3
• InChIKey: JJNFJZXLSAPVFJ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 140.93 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.79
LogP ≤ 5	6.11
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 10-[[3-methoxy-5-[7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-12-yl]phenyl]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?

The IUPAC name of 10-[[3-methoxy-5-[7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-12-yl]phenyl]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 (CID 155067883) is 10-[[3-methoxy-5-[7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-12-yl]phenyl]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.

What is the SMILES notation for 10-[[3-methoxy-5-[7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-12-yl]phenyl]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?

The canonical SMILES for 10-[[3-methoxy-5-[7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-12-yl]phenyl]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 is COc1cc(Cn2ncc3c4oc(C)nc4n(C)c3c2=O)cc(-c2nn(Cc3cccc(C)c3)c(=O)c3c2c2sc(Cc4ncco4)cc2n3C)c1.

What is the InChIKey of 10-[[3-methoxy-5-[7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-12-yl]phenyl]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?

The InChIKey is JJNFJZXLSAPVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N8O5S/c1-20-7-6-8-22(11-20)18-46-38(48)33-30(35-28(43(33)3)15-26(52-35)16-29-39-9-10-50-29)31(42-46)24-12-23(13-25(14-24)49-5)19-45-37(47)32-27(17-40-45)34-36(44(32)4)41-21(2)51-34/h6-15,17H,16,18-19H2,1-5H3.

What are the key properties of 10-[[3-methoxy-5-[7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-12-yl]phenyl]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?

10-[[3-methoxy-5-[7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-12-yl]phenyl]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 has a molecular weight of 712.79 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[[3-methoxy-5-[7-methyl-10-[(3-methylphenyl)methyl]-4-(1,3-oxazol-2-ylmethyl)-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-12-yl]phenyl]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 is sourced from PubChem (CID 155067883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).