(1S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione

C16H23NO2 — CID 135019565

IUPAC(1S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione
SMILESCC1CC(=O)N2CCCC3=C(CC(=O)[C@H]3CCC2)C1
InChIInChI=1S/C16H23NO2/c1-11-8-12-10-15(18)14-5-3-7-17(16(19)9-11)6-2-4-13(12)14/h11,14H,2-10H2,1H3/t11?,14-/m0/s1
InChIKeyOFVBIHDTBLOLMM-IAXJKZSUSA-N
MW261.36 g/mol
LogP2.70
Rot. Bonds

About (1S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione

(1S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione (PubChem CID 135019565) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (1S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione.

Molecular Properties

Compound Name(1S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione
PubChem CID135019565
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(1S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione
SMILESCC1CC(=O)N2CCCC3=C(CC(=O)[C@H]3CCC2)C1
InChIInChI=1S/C16H23NO2/c1-11-8-12-10-15(18)14-5-3-7-17(16(19)9-11)6-2-4-13(12)14/h11,14H,2-10H2,1H3/t11?,14-/m0/s1
InChIKeyOFVBIHDTBLOLMM-IAXJKZSUSA-N
XLogP2.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione?
The IUPAC name of (1S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione (CID 135019565) is (1S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione.
What is the SMILES notation for (1S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione?
The canonical SMILES for (1S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione is CC1CC(=O)N2CCCC3=C(CC(=O)[C@H]3CCC2)C1.
What is the InChIKey of (1S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione?
The InChIKey is OFVBIHDTBLOLMM-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-8-12-10-15(18)14-5-3-7-17(16(19)9-11)6-2-4-13(12)14/h11,14H,2-10H2,1H3/t11?,14-/m0/s1.
What are the key properties of (1S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione?
(1S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione has a molecular weight of 261.36 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione is sourced from PubChem (CID 135019565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).