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

C16H22N2O2 — CID 23309915

IUPAC(1R,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1CN1CCCCCC1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C16H22N2O2/c19-15-13-11-5-6-12(9-11)14(13)16(20)18(15)10-17-7-3-1-2-4-8-17/h5-6,11-14H,1-4,7-10H2/t11-,12-,13-,14+/m0/s1
InChIKeyAFAZTTCPOISWOF-XDQVBPFNSA-N
MW274.36 g/mol
LogP1.63
Rot. Bonds2

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

(1R,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 23309915) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID23309915
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(1R,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1CN1CCCCCC1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C16H22N2O2/c19-15-13-11-5-6-12(9-11)14(13)16(20)18(15)10-17-7-3-1-2-4-8-17/h5-6,11-14H,1-4,7-10H2/t11-,12-,13-,14+/m0/s1
InChIKeyAFAZTTCPOISWOF-XDQVBPFNSA-N
XLogP1.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,6S,7R)-4-(2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7279451
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
(1S,2S,6S,7S)-4-(piperidin-1-ium-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306808
(1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306395
(3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7099552
(1R,2S,6S,7S)-4-(2-morpholin-4-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6559550
(1R,2R,6S,7R)-4-[[4-[[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98096748
(1R,2S,6R,7R)-4-[2-[4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124753926
(1S,2S,6R,7S)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98343034
(1R,2S,6R,7R)-4-(2-piperazin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23375679

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 23309915) is (1R,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1CN1CCCCCC1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is AFAZTTCPOISWOF-XDQVBPFNSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-15-13-11-5-6-12(9-11)14(13)16(20)18(15)10-17-7-3-1-2-4-8-17/h5-6,11-14H,1-4,7-10H2/t11-,12-,13-,14+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 274.36 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 23309915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).