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

C50H47Cl4F3N12O4 — CID 167220945

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

(6R,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[6-[2-[(6R,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[(1R)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-6-yl]ethyl]pyridazin-3-yl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167220945) has the molecular formula C50H47Cl4F3N12O4 and a molecular weight of 1078.81 g/mol. Its IUPAC name is (6R,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[6-[2-[(6R,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[(1R)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-6-yl]ethyl]pyridazin-3-yl]ethyl]-6,11-dimethyl-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)-4-[(1R)-1-[6-[2-[(6R,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[(1R)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-6-yl]ethyl]pyridazin-3-yl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• PubChem CID: 167220945
• Molecular Formula: C50H47Cl4F3N12O4
• Molecular Weight: 1078.81 g/mol
• Exact Mass: 1076.25
• IUPAC Name: (6R,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[6-[2-[(6R,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[(1R)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-6-yl]ethyl]pyridazin-3-yl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• SMILES: C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N([C@H](C)c1cnc(C(F)(F)F)cn1)C[C@H]3CCc1ccc([C@@H](C)N2C[C@@H](C)n3nc4c(c3C2=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C4)nn1
• InChI: InChI=1S/C50H47Cl4F3N12O4/c1-24-14-40-33(22-64(24)46(70)29-6-11-35(51)37(53)16-29)44-48(72)66(20-26(3)68(44)62-40)27(4)39-13-9-31(60-61-39)8-10-32-21-67(28(5)42-18-59-43(19-58-42)50(55,56)57)49(73)45-34-23-65(25(2)15-41(34)63-69(32)45)47(71)30-7-12-36(52)38(54)17-30/h6-7,9,11-13,16-19,24-28,32H,8,10,14-15,20-23H2,1-5H3/t24-,25-,26-,27-,28-,32-/m1/s1
• InChIKey: BMRMFFVYCLRMSH-YETHLXGISA-N
• XLogP: 9.63
• TPSA: 168.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.81
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (6R,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[6-[2-[(6R,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[(1R)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-6-yl]ethyl]pyridazin-3-yl]ethyl]-6,11-dimethyl-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)-4-[(1R)-1-[6-[2-[(6R,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[(1R)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-6-yl]ethyl]pyridazin-3-yl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167220945) is (6R,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[6-[2-[(6R,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[(1R)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-6-yl]ethyl]pyridazin-3-yl]ethyl]-6,11-dimethyl-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)-4-[(1R)-1-[6-[2-[(6R,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[(1R)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-6-yl]ethyl]pyridazin-3-yl]ethyl]-6,11-dimethyl-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)-4-[(1R)-1-[6-[2-[(6R,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[(1R)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-6-yl]ethyl]pyridazin-3-yl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N([C@H](C)c1cnc(C(F)(F)F)cn1)C[C@H]3CCc1ccc([C@@H](C)N2C[C@@H](C)n3nc4c(c3C2=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C4)nn1.

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

The InChIKey is BMRMFFVYCLRMSH-YETHLXGISA-N. The full InChI is InChI=1S/C50H47Cl4F3N12O4/c1-24-14-40-33(22-64(24)46(70)29-6-11-35(51)37(53)16-29)44-48(72)66(20-26(3)68(44)62-40)27(4)39-13-9-31(60-61-39)8-10-32-21-67(28(5)42-18-59-43(19-58-42)50(55,56)57)49(73)45-34-23-65(25(2)15-41(34)63-69(32)45)47(71)30-7-12-36(52)38(54)17-30/h6-7,9,11-13,16-19,24-28,32H,8,10,14-15,20-23H2,1-5H3/t24-,25-,26-,27-,28-,32-/m1/s1.

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

(6R,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[6-[2-[(6R,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[(1R)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-6-yl]ethyl]pyridazin-3-yl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 1078.81 g/mol, XLogP of 9.63, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[6-[2-[(6R,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[(1R)-1-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-6-yl]ethyl]pyridazin-3-yl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167220945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).