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

C26H17F3N2O4 — CID 41015786

IUPAC(1S,11R,12S,16S)-11-(furan-2-carbonyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C(c1ccco1)[C@H]1[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
InChIInChI=1S/C26H17F3N2O4/c27-26(28,29)16-8-3-4-9-17(16)31-24(33)19-20(25(31)34)22(23(32)18-10-5-13-35-18)30-12-11-14-6-1-2-7-15(14)21(19)30/h1-13,19-22H/t19-,20-,21+,22+/m0/s1
InChIKeyZZOWBDCIMKSMAF-FNAHDJPLSA-N
MW478.43 g/mol
LogP4.70
Rot. Bonds3

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

(1S,11R,12S,16S)-11-(furan-2-carbonyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 41015786) has the molecular formula C26H17F3N2O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is (1S,11R,12S,16S)-11-(furan-2-carbonyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1S,11R,12S,16S)-11-(furan-2-carbonyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID41015786
Molecular FormulaC26H17F3N2O4
Molecular Weight478.43 g/mol
Exact Mass478.11
IUPAC Name(1S,11R,12S,16S)-11-(furan-2-carbonyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C(c1ccco1)[C@H]1[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
InChIInChI=1S/C26H17F3N2O4/c27-26(28,29)16-8-3-4-9-17(16)31-24(33)19-20(25(31)34)22(23(32)18-10-5-13-35-18)30-12-11-14-6-1-2-7-15(14)21(19)30/h1-13,19-22H/t19-,20-,21+,22+/m0/s1
InChIKeyZZOWBDCIMKSMAF-FNAHDJPLSA-N
XLogP4.70
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,11R,12S,16S)-11-(furan-2-carbonyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[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

(1S,11R,12S,16S)-14-(2-fluorophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 40928634
(1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 92507068
(1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357678
(1R,11S,12R,16S)-11-(3-nitrobenzoyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98146270
(1R,11S,12R,16R)-14-(3-bromophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124784963
(1S,11S,12R,16R)-14-(2-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100904028
(1R,11S,12R,16S)-11-benzoyl-14-(2-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100824472
(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)-11-benzoyl-14-naphthalen-1-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357548
(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
(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
14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3744749

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12S,16S)-11-(furan-2-carbonyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1S,11R,12S,16S)-11-(furan-2-carbonyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 41015786) is (1S,11R,12S,16S)-11-(furan-2-carbonyl)-14-[2-(trifluoromethyl)phenyl]-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 (1S,11R,12S,16S)-11-(furan-2-carbonyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1S,11R,12S,16S)-11-(furan-2-carbonyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccco1)[C@H]1[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21.
What is the InChIKey of (1S,11R,12S,16S)-11-(furan-2-carbonyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is ZZOWBDCIMKSMAF-FNAHDJPLSA-N. The full InChI is InChI=1S/C26H17F3N2O4/c27-26(28,29)16-8-3-4-9-17(16)31-24(33)19-20(25(31)34)22(23(32)18-10-5-13-35-18)30-12-11-14-6-1-2-7-15(14)21(19)30/h1-13,19-22H/t19-,20-,21+,22+/m0/s1.
What are the key properties of (1S,11R,12S,16S)-11-(furan-2-carbonyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1S,11R,12S,16S)-11-(furan-2-carbonyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 478.43 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,12S,16S)-11-(furan-2-carbonyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 41015786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).