(1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(3-chloro-4-methylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H14Cl5NO4 — CID 98142372

IUPAC(1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(3-chloro-4-methylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12
InChIInChI=1S/C18H14Cl5NO4/c1-7-4-5-8(6-9(7)19)24-14(25)10-11(15(24)26)17(23)13(21)12(20)16(10,22)18(17,27-2)28-3/h4-6,10-11H,1-3H3/t10-,11+,16-,17-/m0/s1
InChIKeyAFGWTDJJLINUPY-YNHQPCIGSA-N
MW485.58 g/mol
LogP4.41
Rot. Bonds3

About (1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(3-chloro-4-methylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(3-chloro-4-methylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98142372) has the molecular formula C18H14Cl5NO4 and a molecular weight of 485.58 g/mol. Its IUPAC name is (1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(3-chloro-4-methylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(3-chloro-4-methylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98142372
Molecular FormulaC18H14Cl5NO4
Molecular Weight485.58 g/mol
Exact Mass482.94
IUPAC Name(1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(3-chloro-4-methylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12
InChIInChI=1S/C18H14Cl5NO4/c1-7-4-5-8(6-9(7)19)24-14(25)10-11(15(24)26)17(23)13(21)12(20)16(10,22)18(17,27-2)28-3/h4-6,10-11H,1-3H3/t10-,11+,16-,17-/m0/s1
InChIKeyAFGWTDJJLINUPY-YNHQPCIGSA-N
XLogP4.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98492197
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98492201
(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6594857
(1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98418658
(1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98180106
(1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 87490857
(3aR,4S,7R,7aR)-2-(3-chloro-4-methylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 6544857
1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4582880
(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99727206
1,7,8,9,10,10-hexachloro-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3127128
(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541589
(1R,2R,6R,7R)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719336

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(3-chloro-4-methylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(3-chloro-4-methylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98142372) is (1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(3-chloro-4-methylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(3-chloro-4-methylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(3-chloro-4-methylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12.
What is the InChIKey of (1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(3-chloro-4-methylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is AFGWTDJJLINUPY-YNHQPCIGSA-N. The full InChI is InChI=1S/C18H14Cl5NO4/c1-7-4-5-8(6-9(7)19)24-14(25)10-11(15(24)26)17(23)13(21)12(20)16(10,22)18(17,27-2)28-3/h4-6,10-11H,1-3H3/t10-,11+,16-,17-/m0/s1.
What are the key properties of (1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(3-chloro-4-methylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(3-chloro-4-methylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 485.58 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-1,7,8,9-tetrachloro-4-(3-chloro-4-methylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98142372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).