(1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C18H19NO2 — CID 124717284

IUPAC(1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2
InChIInChI=1S/C18H19NO2/c20-17-15-12-4-5-13(8-12)16(15)18(21)19(17)14-7-6-10-2-1-3-11(10)9-14/h6-7,9,12-13,15-16H,1-5,8H2/t12-,13-,15+,16+/m0/s1
InChIKeyWJVZCOZZIHPGQI-WMHQRMGPSA-N
MW281.35 g/mol
LogP2.71
Rot. Bonds1

About (1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 124717284) has the molecular formula C18H19NO2 and a molecular weight of 281.35 g/mol. Its IUPAC name is (1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID124717284
Molecular FormulaC18H19NO2
Molecular Weight281.35 g/mol
Exact Mass281.14
IUPAC Name(1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2
InChIInChI=1S/C18H19NO2/c20-17-15-12-4-5-13(8-12)16(15)18(21)19(17)14-7-6-10-2-1-3-11(10)9-14/h6-7,9,12-13,15-16H,1-5,8H2/t12-,13-,15+,16+/m0/s1
InChIKeyWJVZCOZZIHPGQI-WMHQRMGPSA-N
XLogP2.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 124717284) is (1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2.
What is the InChIKey of (1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is WJVZCOZZIHPGQI-WMHQRMGPSA-N. The full InChI is InChI=1S/C18H19NO2/c20-17-15-12-4-5-13(8-12)16(15)18(21)19(17)14-7-6-10-2-1-3-11(10)9-14/h6-7,9,12-13,15-16H,1-5,8H2/t12-,13-,15+,16+/m0/s1.
What are the key properties of (1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 281.35 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-4-(2,3-dihydro-1H-inden-5-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 124717284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).