(11R)-12-(3,4-dichlorobenzoyl)-4-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C24H21Cl2F2N5O3 — CID 155366440

About (11R)-12-(3,4-dichlorobenzoyl)-4-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(11R)-12-(3,4-dichlorobenzoyl)-4-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155366440) has the molecular formula C24H21Cl2F2N5O3 and a molecular weight of 536.37 g/mol. Its IUPAC name is (11R)-12-(3,4-dichlorobenzoyl)-4-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-11-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)-4-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• PubChem CID: 155366440
• Molecular Formula: C24H21Cl2F2N5O3
• Molecular Weight: 536.37 g/mol
• Exact Mass: 535.10
• IUPAC Name: (11R)-12-(3,4-dichlorobenzoyl)-4-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-11-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(Cc1ccc(OC(F)F)cn1)CC3
• InChI: InChI=1S/C24H21Cl2F2N5O3/c1-13-8-20-17(12-32(13)22(34)14-2-5-18(25)19(26)9-14)21-23(35)31(6-7-33(21)30-20)11-15-3-4-16(10-29-15)36-24(27)28/h2-5,9-10,13,24H,6-8,11-12H2,1H3/t13-/m1/s1
• InChIKey: DYABLPAPRKDFNO-CYBMUJFWSA-N
• XLogP: 4.43
• TPSA: 80.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.37
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11R)-12-(3,4-dichlorobenzoyl)-4-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-11-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)-4-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155366440) is (11R)-12-(3,4-dichlorobenzoyl)-4-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-11-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)-4-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-11-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)-4-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-11-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(Cc1ccc(OC(F)F)cn1)CC3.

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

The InChIKey is DYABLPAPRKDFNO-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H21Cl2F2N5O3/c1-13-8-20-17(12-32(13)22(34)14-2-5-18(25)19(26)9-14)21-23(35)31(6-7-33(21)30-20)11-15-3-4-16(10-29-15)36-24(27)28/h2-5,9-10,13,24H,6-8,11-12H2,1H3/t13-/m1/s1.

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

(11R)-12-(3,4-dichlorobenzoyl)-4-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 536.37 g/mol, XLogP of 4.43, 5 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)-4-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155366440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).