(1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H18Cl2N2O3 — CID 124536060

IUPAC(1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1/N=C\c1ccccc1OCc1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C23H18Cl2N2O3/c24-17-8-7-16(18(25)10-17)12-30-19-4-2-1-3-15(19)11-26-27-22(28)20-13-5-6-14(9-13)21(20)23(27)29/h1-8,10-11,13-14,20-21H,9,12H2/b26-11-/t13-,14-,20-,21+/m0/s1
InChIKeyZCYNUQLVXOWOMQ-DFFRVIHSSA-N
MW441.31 g/mol
LogP4.71
Rot. Bonds5

About (1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124536060) has the molecular formula C23H18Cl2N2O3 and a molecular weight of 441.31 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID124536060
Molecular FormulaC23H18Cl2N2O3
Molecular Weight441.31 g/mol
Exact Mass440.07
IUPAC Name(1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1/N=C\c1ccccc1OCc1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C23H18Cl2N2O3/c24-17-8-7-16(18(25)10-17)12-30-19-4-2-1-3-15(19)11-26-27-22(28)20-13-5-6-14(9-13)21(20)23(27)29/h1-8,10-11,13-14,20-21H,9,12H2/b26-11-/t13-,14-,20-,21+/m0/s1
InChIKeyZCYNUQLVXOWOMQ-DFFRVIHSSA-N
XLogP4.71
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126153853
(1R,2S,6S,7R)-4-[(Z)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306605
(1R,2R,6S,7R)-4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412829
(1R,2R,6R,7R)-4-[(Z)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126148235
(1R,2R,6S,7R)-4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413155
4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3298717
(1R,2R,6S,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124539731
(1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124921958
(1R,2R,6R,7R)-4-[(Z)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763676
[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 126413822
(1R,2R,6S,7R)-4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409599
(1S,2R,6R,7S,8R,10S)-4-[(Z)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763377

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124536060) is (1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1/N=C\c1ccccc1OCc1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZCYNUQLVXOWOMQ-DFFRVIHSSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3/c24-17-8-7-16(18(25)10-17)12-30-19-4-2-1-3-15(19)11-26-27-22(28)20-13-5-6-14(9-13)21(20)23(27)29/h1-8,10-11,13-14,20-21H,9,12H2/b26-11-/t13-,14-,20-,21+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 441.31 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124536060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).