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

C16H21NO2 — CID 98310907

IUPAC(1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1C1CCCCCC1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C16H21NO2/c18-15-13-10-7-8-11(9-10)14(13)16(19)17(15)12-5-3-1-2-4-6-12/h7-8,10-14H,1-6,9H2/t10-,11-,13-,14+/m0/s1
InChIKeyDNXBYEDFFRXKLK-AUZPSNTRSA-N
MW259.35 g/mol
LogP2.52
Rot. Bonds1

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

(1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98310907) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98310907
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1C1CCCCCC1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C16H21NO2/c18-15-13-10-7-8-11(9-10)14(13)16(19)17(15)12-5-3-1-2-4-6-12/h7-8,10-14H,1-6,9H2/t10-,11-,13-,14+/m0/s1
InChIKeyDNXBYEDFFRXKLK-AUZPSNTRSA-N
XLogP2.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.52
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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Related Compounds

(1R,2R,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124784947
(1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 26975003
(1R,2S,6S,7R,8S,10S)-4-cyclohexyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98125027
(1S,2R,6S,7S,8R,10S)-4-cyclohexyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124723517
(1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104696
(1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 18389642
(1S,2S,6S,7S)-4-cyclohexylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98091648
3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115003919
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
(1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124765457
8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3115519

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98310907) is (1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1C1CCCCCC1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is DNXBYEDFFRXKLK-AUZPSNTRSA-N. The full InChI is InChI=1S/C16H21NO2/c18-15-13-10-7-8-11(9-10)14(13)16(19)17(15)12-5-3-1-2-4-6-12/h7-8,10-14H,1-6,9H2/t10-,11-,13-,14+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 259.35 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98310907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).