(10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C28H27F3N2O3 — CID 124825908

IUPAC(10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCC1=C[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21
InChIInChI=1S/C28H27F3N2O3/c1-14-9-10-19-18(11-14)15(2)12-20-21-22(23(33(19)20)24(34)27(3,4)5)26(36)32(25(21)35)17-8-6-7-16(13-17)28(29,30)31/h6-13,20-23H,1-5H3/t20-,21+,22-,23+/m1/s1
InChIKeyQHLZOLPSJGBTLZ-ACESQOTJSA-N
MW496.53 g/mol
LogP5.41
Rot. Bonds2

About (10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 124825908) has the molecular formula C28H27F3N2O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is (10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name(10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID124825908
Molecular FormulaC28H27F3N2O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC Name(10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCC1=C[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21
InChIInChI=1S/C28H27F3N2O3/c1-14-9-10-19-18(11-14)15(2)12-20-21-22(23(33(19)20)24(34)27(3,4)5)26(36)32(25(21)35)17-8-6-7-16(13-17)28(29,30)31/h6-13,20-23H,1-5H3/t20-,21+,22-,23+/m1/s1
InChIKeyQHLZOLPSJGBTLZ-ACESQOTJSA-N
XLogP5.41
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione with MolForge

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Related Compounds

(10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 6589092
(10R,11S,15S,16S)-13-(4-acetylphenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 40936868
methyl 2-[(10S,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]benzoate
CID 51574601
(10R,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124812993
(10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124773627
16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3825248
6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009972
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
(10S,11R,15S,16R)-13-[(2S)-butan-2-yl]-5,8-dimethyl-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124771485
(10R,11R,15S,16R)-13-butyl-5,8-dimethyl-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98446863
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187

Frequently Asked Questions

What is the IUPAC name of (10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of (10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 124825908) is (10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.
What is the SMILES notation for (10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for (10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is CC1=C[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21.
What is the InChIKey of (10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is QHLZOLPSJGBTLZ-ACESQOTJSA-N. The full InChI is InChI=1S/C28H27F3N2O3/c1-14-9-10-19-18(11-14)15(2)12-20-21-22(23(33(19)20)24(34)27(3,4)5)26(36)32(25(21)35)17-8-6-7-16(13-17)28(29,30)31/h6-13,20-23H,1-5H3/t20-,21+,22-,23+/m1/s1.
What are the key properties of (10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 496.53 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R,15R,16S)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 124825908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).