(1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C17H15ClN2O2 — CID 100814775

IUPAC(1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1/N=C\c1ccc(Cl)cc1)[C@@H]1C=C[C@@H]2CC1
InChIInChI=1S/C17H15ClN2O2/c18-13-7-1-10(2-8-13)9-19-20-16(21)14-11-3-4-12(6-5-11)15(14)17(20)22/h1-4,7-9,11-12,14-15H,5-6H2/b19-9-/t11-,12-,14-,15+/m1/s1
InChIKeyLSGLUWLJSWJOJE-HBQRXHPKSA-N
MW314.77 g/mol
LogP2.87
Rot. Bonds2

About (1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 100814775) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID100814775
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name(1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1/N=C\c1ccc(Cl)cc1)[C@@H]1C=C[C@@H]2CC1
InChIInChI=1S/C17H15ClN2O2/c18-13-7-1-10(2-8-13)9-19-20-16(21)14-11-3-4-12(6-5-11)15(14)17(20)22/h1-4,7-9,11-12,14-15H,5-6H2/b19-9-/t11-,12-,14-,15+/m1/s1
InChIKeyLSGLUWLJSWJOJE-HBQRXHPKSA-N
XLogP2.87
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6R,7R)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820333
(1S,2R,6R,7S)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136854313
(1R,2S,6R,7R)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136829042
(1R,2R,6R,7R)-4-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124908165
(1R,2S,6S,7R)-4-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124543914
4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3100456
(1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 22525494
(1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98068781
(1R,2S,6S,7R,8S,10S)-4-[(E)-(4-chlorophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072319
(1S,2R,6S,7R)-4-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136672605
(1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136910538
4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3299311

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 100814775) is (1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1/N=C\c1ccc(Cl)cc1)[C@@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is LSGLUWLJSWJOJE-HBQRXHPKSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c18-13-7-1-10(2-8-13)9-19-20-16(21)14-11-3-4-12(6-5-11)15(14)17(20)22/h1-4,7-9,11-12,14-15H,5-6H2/b19-9-/t11-,12-,14-,15+/m1/s1.
What are the key properties of (1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 314.77 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 100814775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).