3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one

C18H29N3O2 — CID 70777443

IUPAC3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one
SMILESCC(C)c1ccc(C(=O)N2CCCC[C@H](N(C)C)C2)c(=O)n1C
InChIInChI=1S/C18H29N3O2/c1-13(2)16-10-9-15(17(22)20(16)5)18(23)21-11-7-6-8-14(12-21)19(3)4/h9-10,13-14H,6-8,11-12H2,1-5H3/t14-/m0/s1
InChIKeyPKBWEHFQDBTLEO-AWEZNQCLSA-N
MW319.45 g/mol
LogP2.07
Rot. Bonds3

About 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one

3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one (PubChem CID 70777443) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one
PubChem CID70777443
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one
SMILESCC(C)c1ccc(C(=O)N2CCCC[C@H](N(C)C)C2)c(=O)n1C
InChIInChI=1S/C18H29N3O2/c1-13(2)16-10-9-15(17(22)20(16)5)18(23)21-11-7-6-8-14(12-21)19(3)4/h9-10,13-14H,6-8,11-12H2,1-5H3/t14-/m0/s1
InChIKeyPKBWEHFQDBTLEO-AWEZNQCLSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one?
The IUPAC name of 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one (CID 70777443) is 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one.
What is the SMILES notation for 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one?
The canonical SMILES for 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one is CC(C)c1ccc(C(=O)N2CCCC[C@H](N(C)C)C2)c(=O)n1C.
What is the InChIKey of 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one?
The InChIKey is PKBWEHFQDBTLEO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-13(2)16-10-9-15(17(22)20(16)5)18(23)21-11-7-6-8-14(12-21)19(3)4/h9-10,13-14H,6-8,11-12H2,1-5H3/t14-/m0/s1.
What are the key properties of 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one?
3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one has a molecular weight of 319.45 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one is sourced from PubChem (CID 70777443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).