(1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C20H19ClN2O4 — CID 136845519

IUPAC(1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCCOc1cc(/C=N\N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Cl)c1O
InChIInChI=1S/C20H19ClN2O4/c1-2-27-15-6-9(5-14(21)18(15)24)8-22-23-19(25)16-10-3-4-11(13-7-12(10)13)17(16)20(23)26/h3-6,8,10-13,16-17,24H,2,7H2,1H3/b22-8-/t10-,11-,12-,13+,16-,17-/m1/s1
InChIKeyKNXNPAMPTIIXOG-FKKWMFBASA-N
MW386.84 g/mol
LogP2.83
Rot. Bonds4

About (1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 136845519) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is (1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID136845519
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name(1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCCOc1cc(/C=N\N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Cl)c1O
InChIInChI=1S/C20H19ClN2O4/c1-2-27-15-6-9(5-14(21)18(15)24)8-22-23-19(25)16-10-3-4-11(13-7-12(10)13)17(16)20(23)26/h3-6,8,10-13,16-17,24H,2,7H2,1H3/b22-8-/t10-,11-,12-,13+,16-,17-/m1/s1
InChIKeyKNXNPAMPTIIXOG-FKKWMFBASA-N
XLogP2.83
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

(1S,2R,6R,7S,8S,10R)-4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137030326
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126050982
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763700
(1S,2R,6S,7R,8S,10S)-4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093141
(1S,2S,6R,7R,8S,10R)-4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 22525548
(1S,2R,6R,7S,8S,10R)-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763571
(1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 137048651
(1S,2S,6R,7S)-4-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23350550
(1S,2S,6R,7S,8S,10R)-4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137140494
(1R,2R,6S,7R)-4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 137140711
(1S,2R,6S,7S)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136723060
4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 3926337

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 136845519) is (1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is CCOc1cc(/C=N\N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Cl)c1O.
What is the InChIKey of (1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is KNXNPAMPTIIXOG-FKKWMFBASA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-2-27-15-6-9(5-14(21)18(15)24)8-22-23-19(25)16-10-3-4-11(13-7-12(10)13)17(16)20(23)26/h3-6,8,10-13,16-17,24H,2,7H2,1H3/b22-8-/t10-,11-,12-,13+,16-,17-/m1/s1.
What are the key properties of (1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 386.84 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 136845519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).