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

C26H24Cl2F2N4O3 — CID 155342944

IUPAC(11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-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@H](C)c1ccc(OC(F)F)cc1)CC3
InChIInChI=1S/C26H24Cl2F2N4O3/c1-14-11-22-19(13-33(14)24(35)17-5-8-20(27)21(28)12-17)23-25(36)32(9-10-34(23)31-22)15(2)16-3-6-18(7-4-16)37-26(29)30/h3-8,12,14-15,26H,9-11,13H2,1-2H3/t14-,15-/m1/s1
InChIKeyQOZWTFNIHMZMEG-HUUCEWRRSA-N
MW549.41 g/mol
LogP5.60
Rot. Bonds5

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

(11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155342944) has the molecular formula C26H24Cl2F2N4O3 and a molecular weight of 549.41 g/mol. Its IUPAC name is (11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-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-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155342944
Molecular FormulaC26H24Cl2F2N4O3
Molecular Weight549.41 g/mol
Exact Mass548.12
IUPAC Name(11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-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@H](C)c1ccc(OC(F)F)cc1)CC3
InChIInChI=1S/C26H24Cl2F2N4O3/c1-14-11-22-19(13-33(14)24(35)17-5-8-20(27)21(28)12-17)23-25(36)32(9-10-34(23)31-22)15(2)16-3-6-18(7-4-16)37-26(29)30/h3-8,12,14-15,26H,9-11,13H2,1-2H3/t14-,15-/m1/s1
InChIKeyQOZWTFNIHMZMEG-HUUCEWRRSA-N
XLogP5.60
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.41
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-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-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-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-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155342944) is (11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-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-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-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-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-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@H](C)c1ccc(OC(F)F)cc1)CC3.
What is the InChIKey of (11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is QOZWTFNIHMZMEG-HUUCEWRRSA-N. The full InChI is InChI=1S/C26H24Cl2F2N4O3/c1-14-11-22-19(13-33(14)24(35)17-5-8-20(27)21(28)12-17)23-25(36)32(9-10-34(23)31-22)15(2)16-3-6-18(7-4-16)37-26(29)30/h3-8,12,14-15,26H,9-11,13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
(11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 549.41 g/mol, XLogP of 5.60, 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-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155342944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).