(1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H19NO2 — CID 124776064

IUPAC(1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1[C@@H]1C[C@H]3CC[C@H]1C3)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C16H19NO2/c18-15-13-10-3-4-11(7-10)14(13)16(19)17(15)12-6-8-1-2-9(12)5-8/h3-4,8-14H,1-2,5-7H2/t8-,9-,10-,11-,12+,13+,14+/m0/s1
InChIKeyYGBZWAIVPPRUDN-SWYYREQYSA-N
MW257.33 g/mol
LogP1.98
Rot. Bonds1

About (1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124776064) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID124776064
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1[C@@H]1C[C@H]3CC[C@H]1C3)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C16H19NO2/c18-15-13-10-3-4-11(7-10)14(13)16(19)17(15)12-6-8-1-2-9(12)5-8/h3-4,8-14H,1-2,5-7H2/t8-,9-,10-,11-,12+,13+,14+/m0/s1
InChIKeyYGBZWAIVPPRUDN-SWYYREQYSA-N
XLogP1.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124776064) is (1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1[C@@H]1C[C@H]3CC[C@H]1C3)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YGBZWAIVPPRUDN-SWYYREQYSA-N. The full InChI is InChI=1S/C16H19NO2/c18-15-13-10-3-4-11(7-10)14(13)16(19)17(15)12-6-8-1-2-9(12)5-8/h3-4,8-14H,1-2,5-7H2/t8-,9-,10-,11-,12+,13+,14+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 257.33 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124776064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).