3-[(4S)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one

C18H29N3O2 — CID 95722721

IUPAC3-[(4S)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
SMILESCCc1c(C)cc(C(=O)N2CCC[C@H](N(C)C)CC2)c(=O)n1C
InChIInChI=1S/C18H29N3O2/c1-6-16-13(2)12-15(17(22)20(16)5)18(23)21-10-7-8-14(9-11-21)19(3)4/h12,14H,6-11H2,1-5H3/t14-/m0/s1
InChIKeyBQZBVLXKNWSCSM-AWEZNQCLSA-N
MW319.45 g/mol
LogP1.81
Rot. Bonds3

About 3-[(4S)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one

3-[(4S)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one (PubChem CID 95722721) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-[(4S)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one.

Molecular Properties

Compound Name3-[(4S)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
PubChem CID95722721
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name3-[(4S)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
SMILESCCc1c(C)cc(C(=O)N2CCC[C@H](N(C)C)CC2)c(=O)n1C
InChIInChI=1S/C18H29N3O2/c1-6-16-13(2)12-15(17(22)20(16)5)18(23)21-10-7-8-14(9-11-21)19(3)4/h12,14H,6-11H2,1-5H3/t14-/m0/s1
InChIKeyBQZBVLXKNWSCSM-AWEZNQCLSA-N
XLogP1.81
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one?
The IUPAC name of 3-[(4S)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one (CID 95722721) is 3-[(4S)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one.
What is the SMILES notation for 3-[(4S)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one?
The canonical SMILES for 3-[(4S)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one is CCc1c(C)cc(C(=O)N2CCC[C@H](N(C)C)CC2)c(=O)n1C.
What is the InChIKey of 3-[(4S)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one?
The InChIKey is BQZBVLXKNWSCSM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-6-16-13(2)12-15(17(22)20(16)5)18(23)21-10-7-8-14(9-11-21)19(3)4/h12,14H,6-11H2,1-5H3/t14-/m0/s1.
What are the key properties of 3-[(4S)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one?
3-[(4S)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one has a molecular weight of 319.45 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one is sourced from PubChem (CID 95722721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).