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

C19H17Cl4NO4 — CID 98467723

IUPAC(1R,2R,6R,7R)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-(2-phenylethyl)-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(CCc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C19H17Cl4NO4/c1-27-19(28-2)17(22)11-12(18(19,23)14(21)13(17)20)16(26)24(15(11)25)9-8-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12-,17+,18+/m1/s1
InChIKeyZZGFPBLZZWMEIN-VVDPLQPHSA-N
MW465.16 g/mol
LogP3.49
Rot. Bonds5

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

(1R,2R,6R,7R)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98467723) has the molecular formula C19H17Cl4NO4 and a molecular weight of 465.16 g/mol. Its IUPAC name is (1R,2R,6R,7R)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98467723
Molecular FormulaC19H17Cl4NO4
Molecular Weight465.16 g/mol
Exact Mass462.99
IUPAC Name(1R,2R,6R,7R)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-(2-phenylethyl)-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(CCc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C19H17Cl4NO4/c1-27-19(28-2)17(22)11-12(18(19,23)14(21)13(17)20)16(26)24(15(11)25)9-8-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12-,17+,18+/m1/s1
InChIKeyZZGFPBLZZWMEIN-VVDPLQPHSA-N
XLogP3.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.16
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98467723) is (1R,2R,6R,7R)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-(2-phenylethyl)-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(CCc3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of (1R,2R,6R,7R)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZZGFPBLZZWMEIN-VVDPLQPHSA-N. The full InChI is InChI=1S/C19H17Cl4NO4/c1-27-19(28-2)17(22)11-12(18(19,23)14(21)13(17)20)16(26)24(15(11)25)9-8-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12-,17+,18+/m1/s1.
What are the key properties of (1R,2R,6R,7R)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7R)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 465.16 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98467723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).