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

C20H19Cl6NO2 — CID 100911203

IUPAC(1R,2R,6R,7R)-4-(1-adamantylmethyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1CC13CC4CC(CC(C4)C1)C3)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C20H19Cl6NO2/c21-13-14(22)19(24)12-11(18(13,23)20(19,25)26)15(28)27(16(12)29)7-17-4-8-1-9(5-17)3-10(2-8)6-17/h8-12H,1-7H2/t8?,9?,10?,11-,12-,17?,18-,19-/m1/s1
InChIKeyOPLIFZZVNGREBB-GGTJRQKNSA-N
MW518.10 g/mol
LogP5.65
Rot. Bonds2

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

(1R,2R,6R,7R)-4-(1-adamantylmethyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 100911203) has the molecular formula C20H19Cl6NO2 and a molecular weight of 518.10 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-(1-adamantylmethyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-(1-adamantylmethyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID100911203
Molecular FormulaC20H19Cl6NO2
Molecular Weight518.10 g/mol
Exact Mass514.95
IUPAC Name(1R,2R,6R,7R)-4-(1-adamantylmethyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1CC13CC4CC(CC(C4)C1)C3)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C20H19Cl6NO2/c21-13-14(22)19(24)12-11(18(13,23)20(19,25)26)15(28)27(16(12)29)7-17-4-8-1-9(5-17)3-10(2-8)6-17/h8-12H,1-7H2/t8?,9?,10?,11-,12-,17?,18-,19-/m1/s1
InChIKeyOPLIFZZVNGREBB-GGTJRQKNSA-N
XLogP5.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.10
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 99726517
1,7,8,9,10,10-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 78789632
4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 3266184
(1S,2R,6R,7S,8R,10R)-4-(1-adamantylmethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 129430718
5-(1-adamantylmethyl)-3-amino-1-(2-hydroxyethyl)-1,5-benzodiazepine-2,4-dione
CID 67712186
(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124677661
(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-[(Z)-3-chlorobut-2-enoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99947855
(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-[(Z)-3-chlorobut-2-enoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99947850
(1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 98633400
(1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 98156451
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
(1S,2R,6S,7S)-4-(4-bromophenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98527760

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-(1-adamantylmethyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-(1-adamantylmethyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 100911203) is (1R,2R,6R,7R)-4-(1-adamantylmethyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-(1-adamantylmethyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-(1-adamantylmethyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1CC13CC4CC(CC(C4)C1)C3)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl.
What is the InChIKey of (1R,2R,6R,7R)-4-(1-adamantylmethyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OPLIFZZVNGREBB-GGTJRQKNSA-N. The full InChI is InChI=1S/C20H19Cl6NO2/c21-13-14(22)19(24)12-11(18(13,23)20(19,25)26)15(28)27(16(12)29)7-17-4-8-1-9(5-17)3-10(2-8)6-17/h8-12H,1-7H2/t8?,9?,10?,11-,12-,17?,18-,19-/m1/s1.
What are the key properties of (1R,2R,6R,7R)-4-(1-adamantylmethyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-(1-adamantylmethyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 518.10 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-(1-adamantylmethyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 100911203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).