3-[1-(3-ethenyl-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazepin-2-one

C18H20N4O5 — CID 155714126

IUPAC3-[1-(3-ethenyl-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazepin-2-one
SMILESC=Cc1cc([N+](=O)[O-])c(OC)nc1N1CCC(N2C=CC=COC2=O)CC1
InChIInChI=1S/C18H20N4O5/c1-3-13-12-15(22(24)25)17(26-2)19-16(13)20-9-6-14(7-10-20)21-8-4-5-11-27-18(21)23/h3-5,8,11-12,14H,1,6-7,9-10H2,2H3
InChIKeyIDLXBGIWVFNWED-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.09
Rot. Bonds5

About 3-[1-(3-ethenyl-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazepin-2-one

3-[1-(3-ethenyl-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazepin-2-one (PubChem CID 155714126) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-[1-(3-ethenyl-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazepin-2-one.

Molecular Properties

Compound Name3-[1-(3-ethenyl-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazepin-2-one
PubChem CID155714126
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name3-[1-(3-ethenyl-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazepin-2-one
SMILESC=Cc1cc([N+](=O)[O-])c(OC)nc1N1CCC(N2C=CC=COC2=O)CC1
InChIInChI=1S/C18H20N4O5/c1-3-13-12-15(22(24)25)17(26-2)19-16(13)20-9-6-14(7-10-20)21-8-4-5-11-27-18(21)23/h3-5,8,11-12,14H,1,6-7,9-10H2,2H3
InChIKeyIDLXBGIWVFNWED-UHFFFAOYSA-N
XLogP3.09
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[1-(3-ethenyl-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

Benzyl 4-(6-methoxy-3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 172434544
N,N-dimethyl-1-[5-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]piperidin-4-amine
CID 141419210
N-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]amino]ethyl]acetamide
CID 141419226
1-[1-[3-Ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]piperidin-4-yl]-4-methylpiperazine
CID 155233821
1-Methyl-4-[1-[3-methyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine
CID 155240595
N'-[3-ethenyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine
CID 169613230
1-[1-[3-Ethenyl-5-nitro-6-(1,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]-4-methylpiperazine
CID 175355209
4-(6-Methoxy-3-nitropyrid-2-yl)morpholine
CID 2826417
N'-[3-(3-aminoprop-2-enyl)-6-(2,2-difluoroethoxy)-5-nitropyridin-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 152107298
1-Methyl-4-[1-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine
CID 162618577
4-(6-Methoxy-5-nitropyridin-2-yl)morpholine
CID 12152137
2-Methoxy-3-nitro-6-piperidin-1-ylpyridine
CID 12152138

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-ethenyl-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazepin-2-one?
The IUPAC name of 3-[1-(3-ethenyl-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazepin-2-one (CID 155714126) is 3-[1-(3-ethenyl-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazepin-2-one.
What is the SMILES notation for 3-[1-(3-ethenyl-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazepin-2-one?
The canonical SMILES for 3-[1-(3-ethenyl-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazepin-2-one is C=Cc1cc([N+](=O)[O-])c(OC)nc1N1CCC(N2C=CC=COC2=O)CC1.
What is the InChIKey of 3-[1-(3-ethenyl-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazepin-2-one?
The InChIKey is IDLXBGIWVFNWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-3-13-12-15(22(24)25)17(26-2)19-16(13)20-9-6-14(7-10-20)21-8-4-5-11-27-18(21)23/h3-5,8,11-12,14H,1,6-7,9-10H2,2H3.
What are the key properties of 3-[1-(3-ethenyl-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazepin-2-one?
3-[1-(3-ethenyl-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazepin-2-one has a molecular weight of 372.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-ethenyl-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazepin-2-one is sourced from PubChem (CID 155714126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).