(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C22H18Cl2F3N5O3 — CID 155731708

About (11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155731708) has the molecular formula C22H18Cl2F3N5O3 and a molecular weight of 528.32 g/mol. Its IUPAC name is (11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

• Compound Name: (11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• PubChem CID: 155731708
• Molecular Formula: C22H18Cl2F3N5O3
• Molecular Weight: 528.32 g/mol
• Exact Mass: 527.07
• IUPAC Name: (11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-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(Cc1coc(C(F)(F)F)n1)CC3
• InChI: InChI=1S/C22H18Cl2F3N5O3/c1-11-6-17-14(9-31(11)19(33)12-2-3-15(23)16(24)7-12)18-20(34)30(4-5-32(18)29-17)8-13-10-35-21(28-13)22(25,26)27/h2-3,7,10-11H,4-6,8-9H2,1H3/t11-/m1/s1
• InChIKey: APKKILAHJWGBMJ-LLVKDONJSA-N
• XLogP: 4.44
• TPSA: 84.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.32
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155731708) is (11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

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

The canonical SMILES for (11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-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(Cc1coc(C(F)(F)F)n1)CC3.

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

The InChIKey is APKKILAHJWGBMJ-LLVKDONJSA-N. The full InChI is InChI=1S/C22H18Cl2F3N5O3/c1-11-6-17-14(9-31(11)19(33)12-2-3-15(23)16(24)7-12)18-20(34)30(4-5-32(18)29-17)8-13-10-35-21(28-13)22(25,26)27/h2-3,7,10-11H,4-6,8-9H2,1H3/t11-/m1/s1.

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

(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 528.32 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155731708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).