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

C25H22ClFN2O4 — CID 126407666

IUPAC(1R,2R,6S,7R)-4-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Cl)c1OCc1cccc(F)c1
InChIInChI=1S/C25H22ClFN2O4/c1-2-32-20-10-15(9-19(26)23(20)33-13-14-4-3-5-18(27)8-14)12-28-29-24(30)21-16-6-7-17(11-16)22(21)25(29)31/h3-10,12,16-17,21-22H,2,11,13H2,1H3/t16-,17-,21-,22+/m0/s1
InChIKeyHBIWCFXHFTVFJC-KLDKWKSESA-N
MW468.91 g/mol
LogP4.60
Rot. Bonds7

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

(1R,2R,6S,7R)-4-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126407666) has the molecular formula C25H22ClFN2O4 and a molecular weight of 468.91 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126407666
Molecular FormulaC25H22ClFN2O4
Molecular Weight468.91 g/mol
Exact Mass468.13
IUPAC Name(1R,2R,6S,7R)-4-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Cl)c1OCc1cccc(F)c1
InChIInChI=1S/C25H22ClFN2O4/c1-2-32-20-10-15(9-19(26)23(20)33-13-14-4-3-5-18(27)8-14)12-28-29-24(30)21-16-6-7-17(11-16)22(21)25(29)31/h3-10,12,16-17,21-22H,2,11,13H2,1H3/t16-,17-,21-,22+/m0/s1
InChIKeyHBIWCFXHFTVFJC-KLDKWKSESA-N
XLogP4.60
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 4268743
(1R,2R,6S,7R)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126408383
(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
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
4-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4281418
(1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126186069
(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
(1R,2R,6S,7R)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413539
(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,2R,6S,7R)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409267
4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3909530
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126407666) is (1R,2R,6S,7R)-4-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Cl)c1OCc1cccc(F)c1.
What is the InChIKey of (1R,2R,6S,7R)-4-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HBIWCFXHFTVFJC-KLDKWKSESA-N. The full InChI is InChI=1S/C25H22ClFN2O4/c1-2-32-20-10-15(9-19(26)23(20)33-13-14-4-3-5-18(27)8-14)12-28-29-24(30)21-16-6-7-17(11-16)22(21)25(29)31/h3-10,12,16-17,21-22H,2,11,13H2,1H3/t16-,17-,21-,22+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 468.91 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126407666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).