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

C27H26Cl2F2N4O3 — CID 155366466

IUPAC(11R)-12-(3,4-dichlorobenzoyl)-4-[2-[4-(difluoromethoxy)phenyl]propan-2-yl]-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(C(C)(C)c1ccc(OC(F)F)cc1)CC3
InChIInChI=1S/C27H26Cl2F2N4O3/c1-15-12-22-19(14-33(15)24(36)16-4-9-20(28)21(29)13-16)23-25(37)34(10-11-35(23)32-22)27(2,3)17-5-7-18(8-6-17)38-26(30)31/h4-9,13,15,26H,10-12,14H2,1-3H3/t15-/m1/s1
InChIKeyZNVRXQWVOZQRIN-OAHLLOKOSA-N
MW563.43 g/mol
LogP5.77
Rot. Bonds5

About (11R)-12-(3,4-dichlorobenzoyl)-4-[2-[4-(difluoromethoxy)phenyl]propan-2-yl]-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-[4-(difluoromethoxy)phenyl]propan-2-yl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155366466) has the molecular formula C27H26Cl2F2N4O3 and a molecular weight of 563.43 g/mol. Its IUPAC name is (11R)-12-(3,4-dichlorobenzoyl)-4-[2-[4-(difluoromethoxy)phenyl]propan-2-yl]-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-[4-(difluoromethoxy)phenyl]propan-2-yl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155366466
Molecular FormulaC27H26Cl2F2N4O3
Molecular Weight563.43 g/mol
Exact Mass562.14
IUPAC Name(11R)-12-(3,4-dichlorobenzoyl)-4-[2-[4-(difluoromethoxy)phenyl]propan-2-yl]-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(C(C)(C)c1ccc(OC(F)F)cc1)CC3
InChIInChI=1S/C27H26Cl2F2N4O3/c1-15-12-22-19(14-33(15)24(36)16-4-9-20(28)21(29)13-16)23-25(37)34(10-11-35(23)32-22)27(2,3)17-5-7-18(8-6-17)38-26(30)31/h4-9,13,15,26H,10-12,14H2,1-3H3/t15-/m1/s1
InChIKeyZNVRXQWVOZQRIN-OAHLLOKOSA-N
XLogP5.77
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.43
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (11R)-12-(3,4-dichlorobenzoyl)-4-[2-[4-(difluoromethoxy)phenyl]propan-2-yl]-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-[4-(difluoromethoxy)phenyl]propan-2-yl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155366466) is (11R)-12-(3,4-dichlorobenzoyl)-4-[2-[4-(difluoromethoxy)phenyl]propan-2-yl]-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-[4-(difluoromethoxy)phenyl]propan-2-yl]-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-[4-(difluoromethoxy)phenyl]propan-2-yl]-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(C(C)(C)c1ccc(OC(F)F)cc1)CC3.
What is the InChIKey of (11R)-12-(3,4-dichlorobenzoyl)-4-[2-[4-(difluoromethoxy)phenyl]propan-2-yl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is ZNVRXQWVOZQRIN-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H26Cl2F2N4O3/c1-15-12-22-19(14-33(15)24(36)16-4-9-20(28)21(29)13-16)23-25(37)34(10-11-35(23)32-22)27(2,3)17-5-7-18(8-6-17)38-26(30)31/h4-9,13,15,26H,10-12,14H2,1-3H3/t15-/m1/s1.
What are the key properties of (11R)-12-(3,4-dichlorobenzoyl)-4-[2-[4-(difluoromethoxy)phenyl]propan-2-yl]-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-[4-(difluoromethoxy)phenyl]propan-2-yl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 563.43 g/mol, XLogP of 5.77, 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-[4-(difluoromethoxy)phenyl]propan-2-yl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155366466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).