4-benzoyl-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[difluoro(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;ethane-1,2-dithiol;10-[(3-methoxyphenyl)methyl]-7-methyl-4-(2-phenyl-1,3-dithiolan-2-yl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C73H64F2N12O7S7 — CID 158568827

About 4-benzoyl-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[difluoro(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;ethane-1,2-dithiol;10-[(3-methoxyphenyl)methyl]-7-methyl-4-(2-phenyl-1,3-dithiolan-2-yl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

4-benzoyl-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[difluoro(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;ethane-1,2-dithiol;10-[(3-methoxyphenyl)methyl]-7-methyl-4-(2-phenyl-1,3-dithiolan-2-yl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 158568827) has the molecular formula C73H64F2N12O7S7 and a molecular weight of 1483.86 g/mol. Its IUPAC name is 4-benzoyl-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[difluoro(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;ethane-1,2-dithiol;10-[(3-methoxyphenyl)methyl]-7-methyl-4-(2-phenyl-1,3-dithiolan-2-yl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

• Compound Name: 4-benzoyl-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[difluoro(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;ethane-1,2-dithiol;10-[(3-methoxyphenyl)methyl]-7-methyl-4-(2-phenyl-1,3-dithiolan-2-yl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• PubChem CID: 158568827
• Molecular Formula: C73H64F2N12O7S7
• Molecular Weight: 1483.86 g/mol
• Exact Mass: 1482.30
• IUPAC Name: 4-benzoyl-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[difluoro(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;ethane-1,2-dithiol;10-[(3-methoxyphenyl)methyl]-7-methyl-4-(2-phenyl-1,3-dithiolan-2-yl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• SMILES: COc1cccc(Cn2ncc3c4sc(C(=O)c5ccccc5)nc4n(C)c3c2=O)c1.COc1cccc(Cn2ncc3c4sc(C(F)(F)c5ccccc5)nc4n(C)c3c2=O)c1.COc1cccc(Cn2ncc3c4sc(C5(c6ccccc6)SCCS5)nc4n(C)c3c2=O)c1.SCCS
• InChI: InChI=1S/C25H22N4O2S3.C23H18F2N4O2S.C23H18N4O3S.C2H6S2/c1-28-20-19(14-26-29(23(20)30)15-16-7-6-10-18(13-16)31-2)21-22(28)27-24(34-21)25(32-11-12-33-25)17-8-4-3-5-9-17;1-28-18-17(12-26-29(21(18)30)13-14-7-6-10-16(11-14)31-2)19-20(28)27-22(32-19)23(24,25)15-8-4-3-5-9-15;1-26-18-17(12-24-27(23(18)29)13-14-7-6-10-16(11-14)30-2)20-21(26)25-22(31-20)19(28)15-8-4-3-5-9-15;3-1-2-4/h3-10,13-14H,11-12,15H2,1-2H3;3-12H,13H2,1-2H3;3-12H,13H2,1-2H3;3-4H,1-2H2
• InChIKey: HRVCARAVHBMJFJ-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 202.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1483.86
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[difluoro(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;ethane-1,2-dithiol;10-[(3-methoxyphenyl)methyl]-7-methyl-4-(2-phenyl-1,3-dithiolan-2-yl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The IUPAC name of 4-benzoyl-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[difluoro(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;ethane-1,2-dithiol;10-[(3-methoxyphenyl)methyl]-7-methyl-4-(2-phenyl-1,3-dithiolan-2-yl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 158568827) is 4-benzoyl-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[difluoro(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;ethane-1,2-dithiol;10-[(3-methoxyphenyl)methyl]-7-methyl-4-(2-phenyl-1,3-dithiolan-2-yl)-3-thia-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 4-benzoyl-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[difluoro(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;ethane-1,2-dithiol;10-[(3-methoxyphenyl)methyl]-7-methyl-4-(2-phenyl-1,3-dithiolan-2-yl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The canonical SMILES for 4-benzoyl-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[difluoro(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;ethane-1,2-dithiol;10-[(3-methoxyphenyl)methyl]-7-methyl-4-(2-phenyl-1,3-dithiolan-2-yl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is COc1cccc(Cn2ncc3c4sc(C(=O)c5ccccc5)nc4n(C)c3c2=O)c1.COc1cccc(Cn2ncc3c4sc(C(F)(F)c5ccccc5)nc4n(C)c3c2=O)c1.COc1cccc(Cn2ncc3c4sc(C5(c6ccccc6)SCCS5)nc4n(C)c3c2=O)c1.SCCS.

What is the InChIKey of 4-benzoyl-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[difluoro(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;ethane-1,2-dithiol;10-[(3-methoxyphenyl)methyl]-7-methyl-4-(2-phenyl-1,3-dithiolan-2-yl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The InChIKey is HRVCARAVHBMJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S3.C23H18F2N4O2S.C23H18N4O3S.C2H6S2/c1-28-20-19(14-26-29(23(20)30)15-16-7-6-10-18(13-16)31-2)21-22(28)27-24(34-21)25(32-11-12-33-25)17-8-4-3-5-9-17;1-28-18-17(12-26-29(21(18)30)13-14-7-6-10-16(11-14)31-2)19-20(28)27-22(32-19)23(24,25)15-8-4-3-5-9-15;1-26-18-17(12-24-27(23(18)29)13-14-7-6-10-16(11-14)30-2)20-21(26)25-22(31-20)19(28)15-8-4-3-5-9-15;3-1-2-4/h3-10,13-14H,11-12,15H2,1-2H3;3-12H,13H2,1-2H3;3-12H,13H2,1-2H3;3-4H,1-2H2.

What are the key properties of 4-benzoyl-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[difluoro(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;ethane-1,2-dithiol;10-[(3-methoxyphenyl)methyl]-7-methyl-4-(2-phenyl-1,3-dithiolan-2-yl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

4-benzoyl-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[difluoro(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;ethane-1,2-dithiol;10-[(3-methoxyphenyl)methyl]-7-methyl-4-(2-phenyl-1,3-dithiolan-2-yl)-3-thia-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 1483.86 g/mol, XLogP of 14.10, 16 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzoyl-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[difluoro(phenyl)methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;ethane-1,2-dithiol;10-[(3-methoxyphenyl)methyl]-7-methyl-4-(2-phenyl-1,3-dithiolan-2-yl)-3-thia-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 158568827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).