(1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H18ClNO3 — CID 11880519

IUPAC(1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@@]12C(=O)N(c3ccc(Oc4ccc(Cl)cc4)cc3)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C22H18ClNO3/c1-22-14-3-2-13(12-14)19(22)20(25)24(21(22)26)16-6-10-18(11-7-16)27-17-8-4-15(23)5-9-17/h2-11,13-14,19H,12H2,1H3/t13-,14+,19+,22-/m0/s1
InChIKeyUVNVIINRUYTRNB-NCJVPTDTSA-N
MW379.84 g/mol
LogP4.83
Rot. Bonds3

About (1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 11880519) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is (1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID11880519
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Name(1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@@]12C(=O)N(c3ccc(Oc4ccc(Cl)cc4)cc3)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C22H18ClNO3/c1-22-14-3-2-13(12-14)19(22)20(25)24(21(22)26)16-6-10-18(11-7-16)27-17-8-4-15(23)5-9-17/h2-11,13-14,19H,12H2,1H3/t13-,14+,19+,22-/m0/s1
InChIKeyUVNVIINRUYTRNB-NCJVPTDTSA-N
XLogP4.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[4-(2-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2902068
(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7099604
(1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98256447
ethyl 4-[(1R,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98049178
(1S,2R,6S,7S)-4-(2-methoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22107724
3-[(1S,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 11880654
(1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23351858
17-[3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 4303079
(1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98049187
(1R,2S,6S,7S,8S,10S)-4-[4-(4-chlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 7008639
(1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763894
(1R,2S,6R,7R)-4-[4-[4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98117340

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 11880519) is (1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C[C@@]12C(=O)N(c3ccc(Oc4ccc(Cl)cc4)cc3)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is UVNVIINRUYTRNB-NCJVPTDTSA-N. The full InChI is InChI=1S/C22H18ClNO3/c1-22-14-3-2-13(12-14)19(22)20(25)24(21(22)26)16-6-10-18(11-7-16)27-17-8-4-15(23)5-9-17/h2-11,13-14,19H,12H2,1H3/t13-,14+,19+,22-/m0/s1.
What are the key properties of (1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 379.84 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 11880519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).