(1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C19H18N2O2 — CID 129437656

IUPAC(1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1N=C/C=C/c1ccccc1)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C19H18N2O2/c22-18-16-14-8-9-15(11-10-14)17(16)19(23)21(18)20-12-4-7-13-5-2-1-3-6-13/h1-9,12,14-17H,10-11H2/b7-4+,20-12?/t14-,15-,16+,17+/m0/s1
InChIKeyAXLRTSCFEIFQHV-RLRSUPILSA-N
MW306.37 g/mol
LogP2.88
Rot. Bonds3

About (1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 129437656) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID129437656
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1N=C/C=C/c1ccccc1)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C19H18N2O2/c22-18-16-14-8-9-15(11-10-14)17(16)19(23)21(18)20-12-4-7-13-5-2-1-3-6-13/h1-9,12,14-17H,10-11H2/b7-4+,20-12?/t14-,15-,16+,17+/m0/s1
InChIKeyAXLRTSCFEIFQHV-RLRSUPILSA-N
XLogP2.88
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3100456
(1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98645518
(1R,2R,6R,7R)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820333
(1S,2R,6R,7S)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136854313
(1R,2S,6R,7R)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136829042
(1R,2R,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124544713
4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3707360
(1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99735508
1-(cinnamylideneamino)imidazolidin-2-one
CID 54408703
(1S,2R,6R,7S)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99721590
(1S,2R,6S,7R)-4-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136672605
(1S,2R,6S,7R)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136672603

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 129437656) is (1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1N=C/C=C/c1ccccc1)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is AXLRTSCFEIFQHV-RLRSUPILSA-N. The full InChI is InChI=1S/C19H18N2O2/c22-18-16-14-8-9-15(11-10-14)17(16)19(23)21(18)20-12-4-7-13-5-2-1-3-6-13/h1-9,12,14-17H,10-11H2/b7-4+,20-12?/t14-,15-,16+,17+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 306.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 129437656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).