(1R,11S,12R,16S)-14-[4-chloro-3-(trifluoromethyl)phenyl]-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C28H16Cl3F3N2O3 — CID 98231059

IUPAC(1R,11S,12R,16S)-14-[4-chloro-3-(trifluoromethyl)phenyl]-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C28H16Cl3F3N2O3/c29-14-5-7-17(20(31)11-14)25(37)24-22-21(23-16-4-2-1-3-13(16)9-10-35(23)24)26(38)36(27(22)39)15-6-8-19(30)18(12-15)28(32,33)34/h1-12,21-24H/t21-,22+,23-,24-/m0/s1
InChIKeyCNOAFCNKVBUKIE-KIHHCIJBSA-N
MW591.80 g/mol
LogP7.06
Rot. Bonds3

About (1R,11S,12R,16S)-14-[4-chloro-3-(trifluoromethyl)phenyl]-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1R,11S,12R,16S)-14-[4-chloro-3-(trifluoromethyl)phenyl]-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 98231059) has the molecular formula C28H16Cl3F3N2O3 and a molecular weight of 591.80 g/mol. Its IUPAC name is (1R,11S,12R,16S)-14-[4-chloro-3-(trifluoromethyl)phenyl]-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1R,11S,12R,16S)-14-[4-chloro-3-(trifluoromethyl)phenyl]-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID98231059
Molecular FormulaC28H16Cl3F3N2O3
Molecular Weight591.80 g/mol
Exact Mass590.02
IUPAC Name(1R,11S,12R,16S)-14-[4-chloro-3-(trifluoromethyl)phenyl]-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C28H16Cl3F3N2O3/c29-14-5-7-17(20(31)11-14)25(37)24-22-21(23-16-4-2-1-3-13(16)9-10-35(23)24)26(38)36(27(22)39)15-6-8-19(30)18(12-15)28(32,33)34/h1-12,21-24H/t21-,22+,23-,24-/m0/s1
InChIKeyCNOAFCNKVBUKIE-KIHHCIJBSA-N
XLogP7.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.80
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,11S,12R,16S)-14-[4-chloro-3-(trifluoromethyl)phenyl]-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione with MolForge

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Related Compounds

(1S,11S,12R,16S)-11-benzoyl-14-[4-chloro-3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357090
(1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357948
(1S,11S,12R,16R)-14-(3-chloro-4-fluorophenyl)-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100905600
11-(2,4-dichlorobenzoyl)-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3325201
(1R,11S,12R,16S)-11-(2,4-dichlorobenzoyl)-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 40971685
11-(2,4-dichlorobenzoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3737583
(1R,11S,12R,16S)-11-(2,4-dichlorobenzoyl)-14-(2-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 40964589
(1S,11S,12R,16S)-14-benzyl-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357951
(1S,11S,12R,16S)-11-acetyl-14-(3-chloro-4-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357930
(1R,11S,12R,16R)-14-(3,4-dichlorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124768460
(1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 2014481
(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6356628

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,16S)-14-[4-chloro-3-(trifluoromethyl)phenyl]-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1R,11S,12R,16S)-14-[4-chloro-3-(trifluoromethyl)phenyl]-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 98231059) is (1R,11S,12R,16S)-14-[4-chloro-3-(trifluoromethyl)phenyl]-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.
What is the SMILES notation for (1R,11S,12R,16S)-14-[4-chloro-3-(trifluoromethyl)phenyl]-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1R,11S,12R,16S)-14-[4-chloro-3-(trifluoromethyl)phenyl]-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12.
What is the InChIKey of (1R,11S,12R,16S)-14-[4-chloro-3-(trifluoromethyl)phenyl]-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is CNOAFCNKVBUKIE-KIHHCIJBSA-N. The full InChI is InChI=1S/C28H16Cl3F3N2O3/c29-14-5-7-17(20(31)11-14)25(37)24-22-21(23-16-4-2-1-3-13(16)9-10-35(23)24)26(38)36(27(22)39)15-6-8-19(30)18(12-15)28(32,33)34/h1-12,21-24H/t21-,22+,23-,24-/m0/s1.
What are the key properties of (1R,11S,12R,16S)-14-[4-chloro-3-(trifluoromethyl)phenyl]-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1R,11S,12R,16S)-14-[4-chloro-3-(trifluoromethyl)phenyl]-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 591.80 g/mol, XLogP of 7.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12R,16S)-14-[4-chloro-3-(trifluoromethyl)phenyl]-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 98231059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).