1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one

C18H23F2N3O3 — CID 56747319

IUPAC1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CC2(O)CCCN(Cc3cccc(F)c3F)C2=O)CCN1
InChIInChI=1S/C18H23F2N3O3/c19-14-4-1-3-13(16(14)20)11-23-8-2-6-18(26,17(23)25)12-22-9-5-15(24)21-7-10-22/h1,3-4,26H,2,5-12H2,(H,21,24)
InChIKeyLGPRBRUSASRCME-UHFFFAOYSA-N
MW367.40 g/mol
LogP0.64
Rot. Bonds4

About 1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one

1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one (PubChem CID 56747319) has the molecular formula C18H23F2N3O3 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one
PubChem CID56747319
Molecular FormulaC18H23F2N3O3
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CC2(O)CCCN(Cc3cccc(F)c3F)C2=O)CCN1
InChIInChI=1S/C18H23F2N3O3/c19-14-4-1-3-13(16(14)20)11-23-8-2-6-18(26,17(23)25)12-22-9-5-15(24)21-7-10-22/h1,3-4,26H,2,5-12H2,(H,21,24)
InChIKeyLGPRBRUSASRCME-UHFFFAOYSA-N
XLogP0.64
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

4-[[(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one
CID 95200271
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one
CID 45245843
(3S)-1-[(2,3-difluorophenyl)methyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-hydroxypiperidin-2-one
CID 42509603
1-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-1,4-diazepan-5-one
CID 56701666
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
CID 56702000
4-[[(3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one
CID 95230937
1-[(2,3-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 45227864
(3R)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]piperidin-2-one
CID 42364334
methyl 2-[[(3R)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]acetate
CID 25449153
(3S)-3-[[(2-amino-3-pyridinyl)methylamino]methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 95228887
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]piperidin-2-one
CID 45204687
(3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[(1-phenylcyclopropyl)amino]methyl]piperidin-2-one
CID 42415145

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one (CID 56747319) is 1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one is O=C1CCN(CC2(O)CCCN(Cc3cccc(F)c3F)C2=O)CCN1.
What is the InChIKey of 1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one?
The InChIKey is LGPRBRUSASRCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O3/c19-14-4-1-3-13(16(14)20)11-23-8-2-6-18(26,17(23)25)12-22-9-5-15(24)21-7-10-22/h1,3-4,26H,2,5-12H2,(H,21,24).
What are the key properties of 1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one?
1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one has a molecular weight of 367.40 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56747319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).