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

C25H21Cl2F3N4O3 — CID 155366463

IUPAC(11R)-12-(3,4-dichlorobenzoyl)-4-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(Cc1cc(F)ccc1OC(F)F)CC3
InChIInChI=1S/C25H21Cl2F3N4O3/c1-13-8-20-17(12-33(13)23(35)14-2-4-18(26)19(27)10-14)22-24(36)32(6-7-34(22)31-20)11-15-9-16(28)3-5-21(15)37-25(29)30/h2-5,9-10,13,25H,6-8,11-12H2,1H3/t13-/m1/s1
InChIKeyWKGHGEYWZHSNED-CYBMUJFWSA-N
MW553.37 g/mol
LogP5.17
Rot. Bonds5

About (11R)-12-(3,4-dichlorobenzoyl)-4-[[2-(difluoromethoxy)-5-fluorophenyl]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-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155366463) has the molecular formula C25H21Cl2F3N4O3 and a molecular weight of 553.37 g/mol. Its IUPAC name is (11R)-12-(3,4-dichlorobenzoyl)-4-[[2-(difluoromethoxy)-5-fluorophenyl]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-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155366463
Molecular FormulaC25H21Cl2F3N4O3
Molecular Weight553.37 g/mol
Exact Mass552.09
IUPAC Name(11R)-12-(3,4-dichlorobenzoyl)-4-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(Cc1cc(F)ccc1OC(F)F)CC3
InChIInChI=1S/C25H21Cl2F3N4O3/c1-13-8-20-17(12-33(13)23(35)14-2-4-18(26)19(27)10-14)22-24(36)32(6-7-34(22)31-20)11-15-9-16(28)3-5-21(15)37-25(29)30/h2-5,9-10,13,25H,6-8,11-12H2,1H3/t13-/m1/s1
InChIKeyWKGHGEYWZHSNED-CYBMUJFWSA-N
XLogP5.17
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.37
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11R)-12-(3,4-dichlorobenzoyl)-4-[[2-(difluoromethoxy)-5-fluorophenyl]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-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155366463) is (11R)-12-(3,4-dichlorobenzoyl)-4-[[2-(difluoromethoxy)-5-fluorophenyl]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-[[2-(difluoromethoxy)-5-fluorophenyl]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-[[2-(difluoromethoxy)-5-fluorophenyl]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(Cc1cc(F)ccc1OC(F)F)CC3.
What is the InChIKey of (11R)-12-(3,4-dichlorobenzoyl)-4-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is WKGHGEYWZHSNED-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H21Cl2F3N4O3/c1-13-8-20-17(12-33(13)23(35)14-2-4-18(26)19(27)10-14)22-24(36)32(6-7-34(22)31-20)11-15-9-16(28)3-5-21(15)37-25(29)30/h2-5,9-10,13,25H,6-8,11-12H2,1H3/t13-/m1/s1.
What are the key properties of (11R)-12-(3,4-dichlorobenzoyl)-4-[[2-(difluoromethoxy)-5-fluorophenyl]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-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 553.37 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-(3,4-dichlorobenzoyl)-4-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155366463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).