6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one

C17H25N3O3 — CID 99946860

IUPAC6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one
SMILESCc1cc(C(=O)N2CCCO[C@@H](CN3CCCC3)C2)cc(=O)[nH]1
InChIInChI=1S/C17H25N3O3/c1-13-9-14(10-16(21)18-13)17(22)20-7-4-8-23-15(12-20)11-19-5-2-3-6-19/h9-10,15H,2-8,11-12H2,1H3,(H,18,21)/t15-/m0/s1
InChIKeySWUDCCUXWMUFIY-HNNXBMFYSA-N
MW319.40 g/mol
LogP1.01
Rot. Bonds3

About 6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one

6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one (PubChem CID 99946860) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one
PubChem CID99946860
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one
SMILESCc1cc(C(=O)N2CCCO[C@@H](CN3CCCC3)C2)cc(=O)[nH]1
InChIInChI=1S/C17H25N3O3/c1-13-9-14(10-16(21)18-13)17(22)20-7-4-8-23-15(12-20)11-19-5-2-3-6-19/h9-10,15H,2-8,11-12H2,1H3,(H,18,21)/t15-/m0/s1
InChIKeySWUDCCUXWMUFIY-HNNXBMFYSA-N
XLogP1.01
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one with MolForge

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Related Compounds

(5-methyl-1,2-oxazol-4-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99975719
(1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 72888830
6-methyl-4-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-1H-pyridin-2-one
CID 155507255
1-methyl-3-[[(2S)-4-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)morpholin-2-yl]methylamino]pyrazin-2-one
CID 129338615
4-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 138383179
7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 125171816
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118786264
(3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118791140
(1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99945320
(3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124749836
9-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 77095524
4-[(3R)-3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 129352590

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one (CID 99946860) is 6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one is Cc1cc(C(=O)N2CCCO[C@@H](CN3CCCC3)C2)cc(=O)[nH]1.
What is the InChIKey of 6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one?
The InChIKey is SWUDCCUXWMUFIY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13-9-14(10-16(21)18-13)17(22)20-7-4-8-23-15(12-20)11-19-5-2-3-6-19/h9-10,15H,2-8,11-12H2,1H3,(H,18,21)/t15-/m0/s1.
What are the key properties of 6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one?
6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one has a molecular weight of 319.40 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 99946860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).