(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C27H26Cl2F3N5O3 — CID 167220809

About (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]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-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167220809) has the molecular formula C27H26Cl2F3N5O3 and a molecular weight of 596.44 g/mol. Its IUPAC name is (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]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-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• PubChem CID: 167220809
• Molecular Formula: C27H26Cl2F3N5O3
• Molecular Weight: 596.44 g/mol
• Exact Mass: 595.14
• IUPAC Name: (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-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)c1ccn(CC(F)(F)F)c(=O)c1)C[C@H]3C
• InChI: InChI=1S/C27H26Cl2F3N5O3/c1-14-8-22-19(12-35(14)25(39)18-4-5-20(28)21(29)9-18)24-26(40)36(11-15(2)37(24)33-22)16(3)17-6-7-34(23(38)10-17)13-27(30,31)32/h4-7,9-10,14-16H,8,11-13H2,1-3H3/t14-,15-,16+/m1/s1
• InChIKey: HTFLMWAHJZCGRX-OAGGEKHMSA-N
• XLogP: 5.28
• TPSA: 80.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.44
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]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-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167220809) is (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]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-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]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-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-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)c1ccn(CC(F)(F)F)c(=O)c1)C[C@H]3C.

What is the InChIKey of (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The InChIKey is HTFLMWAHJZCGRX-OAGGEKHMSA-N. The full InChI is InChI=1S/C27H26Cl2F3N5O3/c1-14-8-22-19(12-35(14)25(39)18-4-5-20(28)21(29)9-18)24-26(40)36(11-15(2)37(24)33-22)16(3)17-6-7-34(23(38)10-17)13-27(30,31)32/h4-7,9-10,14-16H,8,11-13H2,1-3H3/t14-,15-,16+/m1/s1.

What are the key properties of (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]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-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 596.44 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167220809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).