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

C23H20N2O3 — CID 124921958

IUPAC(1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1N=Cc1ccccc1OCc1ccccc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C23H20N2O3/c26-22-20-16-10-11-17(12-16)21(20)23(27)25(22)24-13-18-8-4-5-9-19(18)28-14-15-6-2-1-3-7-15/h1-11,13,16-17,20-21H,12,14H2/t16-,17-,20-,21+/m0/s1
InChIKeyIOFDLDJFFLMOPD-IDPBPBMLSA-N
MW372.42 g/mol
LogP3.41
Rot. Bonds5

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

(1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124921958) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID124921958
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name(1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1N=Cc1ccccc1OCc1ccccc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C23H20N2O3/c26-22-20-16-10-11-17(12-16)21(20)23(27)25(22)24-13-18-8-4-5-9-19(18)28-14-15-6-2-1-3-7-15/h1-11,13,16-17,20-21H,12,14H2/t16-,17-,20-,21+/m0/s1
InChIKeyIOFDLDJFFLMOPD-IDPBPBMLSA-N
XLogP3.41
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.41
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

4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2899938
3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 3889418
(1R,2R,6R,7R)-4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126153539
(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,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-[2-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetonitrile
CID 98160859
(1R,2S,6R,7R)-4-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126152155
(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
(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
4-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4281418
(1R,2R,6S,7R)-4-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412673
(1R,2S,6S,7S,8S,10S)-4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093227

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124921958) is (1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)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-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1N=Cc1ccccc1OCc1ccccc1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is IOFDLDJFFLMOPD-IDPBPBMLSA-N. The full InChI is InChI=1S/C23H20N2O3/c26-22-20-16-10-11-17(12-16)21(20)23(27)25(22)24-13-18-8-4-5-9-19(18)28-14-15-6-2-1-3-7-15/h1-11,13,16-17,20-21H,12,14H2/t16-,17-,20-,21+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 372.42 g/mol, XLogP of 3.41, 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-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124921958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).