(2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one

C12H15N3O3 — CID 95190418

IUPAC(2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one
SMILESC[C@H]1CNC(=O)CCN1C(=O)c1ncccc1O
InChIInChI=1S/C12H15N3O3/c1-8-7-14-10(17)4-6-15(8)12(18)11-9(16)3-2-5-13-11/h2-3,5,8,16H,4,6-7H2,1H3,(H,14,17)/t8-/m0/s1
InChIKeyQPROIBFIWKLSIV-QMMMGPOBSA-N
MW249.27 g/mol
LogP0.14
Rot. Bonds1

About (2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one

(2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one (PubChem CID 95190418) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one
PubChem CID95190418
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name(2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one
SMILESC[C@H]1CNC(=O)CCN1C(=O)c1ncccc1O
InChIInChI=1S/C12H15N3O3/c1-8-7-14-10(17)4-6-15(8)12(18)11-9(16)3-2-5-13-11/h2-3,5,8,16H,4,6-7H2,1H3,(H,14,17)/t8-/m0/s1
InChIKeyQPROIBFIWKLSIV-QMMMGPOBSA-N
XLogP0.14
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-2-one
CID 63607605
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(2S)-N-(8-chloroquinolin-5-yl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 125164718
(2R)-N-(8-chloroquinolin-5-yl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 125164719
(2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one
CID 95222617
(2R,3R)-1-(3-hydroxypyridine-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116626
(3-hydroxy-2-pyridinyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 79934857
(2R)-1-[5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
CID 95202181
1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
CID 56744746
(2R)-1-[5-(benzimidazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
CID 95205444
1-(3-hydroxypyridine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 19790874
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 81203609

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one?
The IUPAC name of (2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one (CID 95190418) is (2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one.
What is the SMILES notation for (2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one?
The canonical SMILES for (2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one is C[C@H]1CNC(=O)CCN1C(=O)c1ncccc1O.
What is the InChIKey of (2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one?
The InChIKey is QPROIBFIWKLSIV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-8-7-14-10(17)4-6-15(8)12(18)11-9(16)3-2-5-13-11/h2-3,5,8,16H,4,6-7H2,1H3,(H,14,17)/t8-/m0/s1.
What are the key properties of (2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one?
(2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one has a molecular weight of 249.27 g/mol, XLogP of 0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 95190418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).