(1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H17Cl2NO2 — CID 126372193

IUPAC(1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC/C(=C1/[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12)c1ccccc1
InChIInChI=1S/C23H17Cl2NO2/c1-12(13-5-3-2-4-6-13)19-15-8-9-16(19)21-20(15)22(27)26(23(21)28)18-10-7-14(24)11-17(18)25/h2-11,15-16,20-21H,1H3/b19-12-/t15-,16-,20-,21+/m1/s1
InChIKeyDTMDGGSIUDENOO-XGDLYTJSSA-N
MW410.30 g/mol
LogP5.39
Rot. Bonds2

About (1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126372193) has the molecular formula C23H17Cl2NO2 and a molecular weight of 410.30 g/mol. Its IUPAC name is (1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126372193
Molecular FormulaC23H17Cl2NO2
Molecular Weight410.30 g/mol
Exact Mass409.06
IUPAC Name(1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC/C(=C1/[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12)c1ccccc1
InChIInChI=1S/C23H17Cl2NO2/c1-12(13-5-3-2-4-6-13)19-15-8-9-16(19)21-20(15)22(27)26(23(21)28)18-10-7-14(24)11-17(18)25/h2-11,15-16,20-21H,1H3/b19-12-/t15-,16-,20-,21+/m1/s1
InChIKeyDTMDGGSIUDENOO-XGDLYTJSSA-N
XLogP5.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-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,2S,6R,7S)-4-(4-chlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378402
(1S,2S,6S,7S)-4-(4-chlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378399
(1S,2R,6R,7S)-4-(2-chloro-5-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126375264
(1S,2R,6S,7S)-4-phenyl-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378154
(1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1040305
(1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98208339
(1R,2R,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98208340
(1S,2S,6S,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126374137
(1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126374133
(1S,2S,6R,7S)-4-(2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126377255
(1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98120846
(1S,2S,6S,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378582

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126372193) is (1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C/C(=C1/[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12)c1ccccc1.
What is the InChIKey of (1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is DTMDGGSIUDENOO-XGDLYTJSSA-N. The full InChI is InChI=1S/C23H17Cl2NO2/c1-12(13-5-3-2-4-6-13)19-15-8-9-16(19)21-20(15)22(27)26(23(21)28)18-10-7-14(24)11-17(18)25/h2-11,15-16,20-21H,1H3/b19-12-/t15-,16-,20-,21+/m1/s1.
What are the key properties of (1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 410.30 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126372193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).