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

C16H23NO2 — CID 162957427

IUPAC(4S,6S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione
SMILESC[C@@H]1CC(=O)N2CCCC3=C(CCC2)[C@H](CC3=O)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/h11-12H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyYPKNWWHNAWQDKM-RYUDHWBXSA-N
MW261.36 g/mol
LogP2.70
Rot. Bonds

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

(4S,6S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione (PubChem CID 162957427) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (4S,6S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione.

Molecular Properties

Compound Name(4S,6S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione
PubChem CID162957427
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(4S,6S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione
SMILESC[C@@H]1CC(=O)N2CCCC3=C(CCC2)[C@H](CC3=O)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/h11-12H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyYPKNWWHNAWQDKM-RYUDHWBXSA-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

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione?
The IUPAC name of (4S,6S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione (CID 162957427) is (4S,6S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione.
What is the SMILES notation for (4S,6S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione?
The canonical SMILES for (4S,6S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione is C[C@@H]1CC(=O)N2CCCC3=C(CCC2)[C@H](CC3=O)C1.
What is the InChIKey of (4S,6S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione?
The InChIKey is YPKNWWHNAWQDKM-RYUDHWBXSA-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/h11-12H,2-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of (4S,6S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione?
(4S,6S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(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 (4S,6S)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione is sourced from PubChem (CID 162957427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).