(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C23H24Cl2N6O3 — CID 167220784

About (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167220784) has the molecular formula C23H24Cl2N6O3 and a molecular weight of 503.39 g/mol. Its IUPAC name is (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

• Compound Name: (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• PubChem CID: 167220784
• Molecular Formula: C23H24Cl2N6O3
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.13
• IUPAC Name: (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• SMILES: Cc1nnc([C@@H](C)N2C[C@@H](C)n3nc4c(c3C2=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C4)o1
• InChI: InChI=1S/C23H24Cl2N6O3/c1-11-7-19-16(10-29(11)22(32)15-5-6-17(24)18(25)8-15)20-23(33)30(9-12(2)31(20)28-19)13(3)21-27-26-14(4)34-21/h5-6,8,11-13H,7,9-10H2,1-4H3/t11-,12-,13-/m1/s1
• InChIKey: XETMCUYXARSALG-JHJVBQTASA-N
• XLogP: 4.25
• TPSA: 97.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The IUPAC name of (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167220784) is (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

What is the SMILES notation for (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The canonical SMILES for (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is Cc1nnc([C@@H](C)N2C[C@@H](C)n3nc4c(c3C2=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C4)o1.

What is the InChIKey of (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The InChIKey is XETMCUYXARSALG-JHJVBQTASA-N. The full InChI is InChI=1S/C23H24Cl2N6O3/c1-11-7-19-16(10-29(11)22(32)15-5-6-17(24)18(25)8-15)20-23(33)30(9-12(2)31(20)28-19)13(3)21-27-26-14(4)34-21/h5-6,8,11-13H,7,9-10H2,1-4H3/t11-,12-,13-/m1/s1.

What are the key properties of (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 503.39 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167220784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).