(3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one

C15H21N3O3 — CID 138024641

IUPAC(3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1C(=O)c1cncc(COC)c1
InChIInChI=1S/C15H21N3O3/c1-3-13-14(19)17-5-4-6-18(13)15(20)12-7-11(10-21-2)8-16-9-12/h7-9,13H,3-6,10H2,1-2H3,(H,17,19)/t13-/m0/s1
InChIKeyWVZAVHFFUDLFJO-ZDUSSCGKSA-N
MW291.35 g/mol
LogP0.97
Rot. Bonds4

About (3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one

(3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one (PubChem CID 138024641) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one
PubChem CID138024641
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1C(=O)c1cncc(COC)c1
InChIInChI=1S/C15H21N3O3/c1-3-13-14(19)17-5-4-6-18(13)15(20)12-7-11(10-21-2)8-16-9-12/h7-9,13H,3-6,10H2,1-2H3,(H,17,19)/t13-/m0/s1
InChIKeyWVZAVHFFUDLFJO-ZDUSSCGKSA-N
XLogP0.97
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-ethyl-4-[3-(methoxymethyl)benzoyl]piperazin-2-one
CID 95330414
(3S)-4-[5-[4-(dimethylamino)phenyl]pyridine-3-carbonyl]-3-ethylpiperazin-2-one
CID 97026041
(3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one
CID 136586988
(3S)-3-ethyl-4-(pyrazolo[1,5-a]pyrazine-3-carbonyl)-1,4-diazepan-2-one
CID 138024647
3-ethyl-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one
CID 63602774
(3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one
CID 136586977
3-ethyl-4-(quinoxaline-6-carbonyl)piperazin-2-one
CID 63602080
(3R)-3-ethyl-4-[2-(1-methylcyclobutyl)oxyacetyl]-1,4-diazepan-2-one
CID 154787492
4-(2-chloro-6-methylpyridine-4-carbonyl)-3-ethylpiperazin-2-one
CID 113378431
(3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one
CID 136586989
(3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one
CID 136587026
3-ethyl-4-(1-methyl-2-oxopyridine-4-carbonyl)piperazin-2-one
CID 55217695

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one?
The IUPAC name of (3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one (CID 138024641) is (3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one?
The canonical SMILES for (3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one is CC[C@H]1C(=O)NCCCN1C(=O)c1cncc(COC)c1.
What is the InChIKey of (3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one?
The InChIKey is WVZAVHFFUDLFJO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-13-14(19)17-5-4-6-18(13)15(20)12-7-11(10-21-2)8-16-9-12/h7-9,13H,3-6,10H2,1-2H3,(H,17,19)/t13-/m0/s1.
What are the key properties of (3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one?
(3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one has a molecular weight of 291.35 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 138024641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).