(1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C20H19NO3 — CID 51705414

IUPAC(1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C[C@H]([C@H]2C(=O)N1Cc1ccco1)[C@@H](c1ccccc1)C3
InChIInChI=1S/C20H19NO3/c22-19-17-13-9-15(12-5-2-1-3-6-12)16(10-13)18(17)20(23)21(19)11-14-7-4-8-24-14/h1-8,13,15-18H,9-11H2/t13-,15+,16-,17+,18+/m0/s1
InChIKeySGGMZVJGLSELCZ-KTQBOKQISA-N
MW321.38 g/mol
LogP3.20
Rot. Bonds3

About (1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 51705414) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID51705414
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C[C@H]([C@H]2C(=O)N1Cc1ccco1)[C@@H](c1ccccc1)C3
InChIInChI=1S/C20H19NO3/c22-19-17-13-9-15(12-5-2-1-3-6-12)16(10-13)18(17)20(23)21(19)11-14-7-4-8-24-14/h1-8,13,15-18H,9-11H2/t13-,15+,16-,17+,18+/m0/s1
InChIKeySGGMZVJGLSELCZ-KTQBOKQISA-N
XLogP3.20
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 51980319
2-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 98178074
2-[(1R,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 98178072
(1S,2S,6R,7S)-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575713
(3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 27451087
(2R,6S,8R)-8-phenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59164690
(1R,2S,6R,7S,8R)-4-(3,5-dichlorophenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68545066
(1S,2R,6S,7R,8S)-4-(5-methyl-1,2-oxazol-3-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11905322
(1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98054016
(3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2179104
(1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053238
(3S)-3-benzyl-1-(furan-2-ylmethyl)pyrrolidine-2,5-dione
CID 795693

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 51705414) is (1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@@H]3C[C@H]([C@H]2C(=O)N1Cc1ccco1)[C@@H](c1ccccc1)C3.
What is the InChIKey of (1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is SGGMZVJGLSELCZ-KTQBOKQISA-N. The full InChI is InChI=1S/C20H19NO3/c22-19-17-13-9-15(12-5-2-1-3-6-12)16(10-13)18(17)20(23)21(19)11-14-7-4-8-24-14/h1-8,13,15-18H,9-11H2/t13-,15+,16-,17+,18+/m0/s1.
What are the key properties of (1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 321.38 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 51705414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).