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

C26H23Cl2F3N4O3 — CID 155366377

IUPAC(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCC(c1ccc(OC(F)(F)F)cc1)N1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3
InChIInChI=1S/C26H23Cl2F3N4O3/c1-14-11-22-19(13-34(14)24(36)17-5-8-20(27)21(28)12-17)23-25(37)33(9-10-35(23)32-22)15(2)16-3-6-18(7-4-16)38-26(29,30)31/h3-8,12,14-15H,9-11,13H2,1-2H3/t14-,15?/m1/s1
InChIKeyPDNXIYAPKATMFG-GICMACPYSA-N
MW567.40 g/mol
LogP5.89
Rot. Bonds4

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

(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155366377) has the molecular formula C26H23Cl2F3N4O3 and a molecular weight of 567.40 g/mol. Its IUPAC name is (11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]-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-[1-[4-(trifluoromethoxy)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155366377
Molecular FormulaC26H23Cl2F3N4O3
Molecular Weight567.40 g/mol
Exact Mass566.11
IUPAC Name(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCC(c1ccc(OC(F)(F)F)cc1)N1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3
InChIInChI=1S/C26H23Cl2F3N4O3/c1-14-11-22-19(13-34(14)24(36)17-5-8-20(27)21(28)12-17)23-25(37)33(9-10-35(23)32-22)15(2)16-3-6-18(7-4-16)38-26(29,30)31/h3-8,12,14-15H,9-11,13H2,1-2H3/t14-,15?/m1/s1
InChIKeyPDNXIYAPKATMFG-GICMACPYSA-N
XLogP5.89
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.40
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]-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)-11-methyl-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]-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-[1-[4-(trifluoromethoxy)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155366377) is (11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]-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-[1-[4-(trifluoromethoxy)phenyl]ethyl]-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-[1-[4-(trifluoromethoxy)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is CC(c1ccc(OC(F)(F)F)cc1)N1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3.
What is the InChIKey of (11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is PDNXIYAPKATMFG-GICMACPYSA-N. The full InChI is InChI=1S/C26H23Cl2F3N4O3/c1-14-11-22-19(13-34(14)24(36)17-5-8-20(27)21(28)12-17)23-25(37)33(9-10-35(23)32-22)15(2)16-3-6-18(7-4-16)38-26(29,30)31/h3-8,12,14-15H,9-11,13H2,1-2H3/t14-,15?/m1/s1.
What are the key properties of (11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 567.40 g/mol, XLogP of 5.89, 4 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)-11-methyl-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155366377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).