(1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C28H20F3N3O4 — CID 51444481

IUPAC(1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1
InChIInChI=1S/C28H20F3N3O4/c1-38-17-12-10-15(11-13-17)25(35)24-22-21(23-18-7-3-2-6-16(18)14-32-34(23)24)26(36)33(27(22)37)20-9-5-4-8-19(20)28(29,30)31/h2-14,21-24H,1H3/t21-,22-,23+,24-/m0/s1
InChIKeyPNPHXNPBIFDSSI-XQUALCHDSA-N
MW519.48 g/mol
LogP4.48
Rot. Bonds4

About (1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 51444481) has the molecular formula C28H20F3N3O4 and a molecular weight of 519.48 g/mol. Its IUPAC name is (1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID51444481
Molecular FormulaC28H20F3N3O4
Molecular Weight519.48 g/mol
Exact Mass519.14
IUPAC Name(1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1
InChIInChI=1S/C28H20F3N3O4/c1-38-17-12-10-15(11-13-17)25(35)24-22-21(23-18-7-3-2-6-16(18)14-32-34(23)24)26(36)33(27(22)37)20-9-5-4-8-19(20)28(29,30)31/h2-14,21-24H,1H3/t21-,22-,23+,24-/m0/s1
InChIKeyPNPHXNPBIFDSSI-XQUALCHDSA-N
XLogP4.48
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione with MolForge

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

Launch Full Analysis

Related Compounds

11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 4220452
(1R,11S,12R,16R)-11-benzoyl-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124789962
(1S,11R,12S,16S)-14-(2-fluorophenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98452677
(1R,11S,12R,16R)-14-(2,5-dimethoxyphenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124819479
methyl 2-[(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
CID 51444444
(1S,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98452680
(1R,11S,12R,16R)-14-(3-fluorophenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124817067
(1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124820709
(1S,11S,12R,16S)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98511994
(1R,11R,12S,16R)-11-(4-fluorobenzoyl)-14-(2-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6584260
methyl 2-[(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
CID 51576470
(1R,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(2-chlorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124787578

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 51444481) is (1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.
What is the SMILES notation for (1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1.
What is the InChIKey of (1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is PNPHXNPBIFDSSI-XQUALCHDSA-N. The full InChI is InChI=1S/C28H20F3N3O4/c1-38-17-12-10-15(11-13-17)25(35)24-22-21(23-18-7-3-2-6-16(18)14-32-34(23)24)26(36)33(27(22)37)20-9-5-4-8-19(20)28(29,30)31/h2-14,21-24H,1H3/t21-,22-,23+,24-/m0/s1.
What are the key properties of (1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 519.48 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 51444481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).