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

C25H23FN2O5 — CID 126413156

IUPAC(1R,2S,6R,7R)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(OC)c1OCc1ccc(F)cc1
InChIInChI=1S/C25H23FN2O5/c1-31-19-9-15(10-20(32-2)23(19)33-13-14-3-7-18(26)8-4-14)12-27-28-24(29)21-16-5-6-17(11-16)22(21)25(28)30/h3-10,12,16-17,21-22H,11,13H2,1-2H3/t16-,17-,21-,22+/m0/s1
InChIKeyRPJXQUNSEWRHJG-KLDKWKSESA-N
MW450.47 g/mol
LogP3.56
Rot. Bonds7

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

(1R,2S,6R,7R)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126413156) has the molecular formula C25H23FN2O5 and a molecular weight of 450.47 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126413156
Molecular FormulaC25H23FN2O5
Molecular Weight450.47 g/mol
Exact Mass450.16
IUPAC Name(1R,2S,6R,7R)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(OC)c1OCc1ccc(F)cc1
InChIInChI=1S/C25H23FN2O5/c1-31-19-9-15(10-20(32-2)23(19)33-13-14-3-7-18(26)8-4-14)12-27-28-24(29)21-16-5-6-17(11-16)22(21)25(28)30/h3-10,12,16-17,21-22H,11,13H2,1-2H3/t16-,17-,21-,22+/m0/s1
InChIKeyRPJXQUNSEWRHJG-KLDKWKSESA-N
XLogP3.56
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,6S,7R)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126407204
(1R,2R,6S,7R)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409264
4-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4299742
(1R,2S,6R,7R)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410527
(1R,2S,6R,7R)-4-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126156337
4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid
CID 3391552
4-[[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid
CID 126412498
(1R,2S,6S,7R)-4-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98140152
(1R,2S,6S,7R)-4-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124535667
(1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98069886
(1S,2R,6R,7S)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100814793
4-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4029042

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126413156) is (1R,2S,6R,7R)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]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-[[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(OC)c1OCc1ccc(F)cc1.
What is the InChIKey of (1R,2S,6R,7R)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is RPJXQUNSEWRHJG-KLDKWKSESA-N. The full InChI is InChI=1S/C25H23FN2O5/c1-31-19-9-15(10-20(32-2)23(19)33-13-14-3-7-18(26)8-4-14)12-27-28-24(29)21-16-5-6-17(11-16)22(21)25(28)30/h3-10,12,16-17,21-22H,11,13H2,1-2H3/t16-,17-,21-,22+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 450.47 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126413156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).