(3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone

C18H25N3O3 — CID 131688385

IUPAC(3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
SMILESC=CCN1CCOC2CN(C(=O)c3ccncc3OC)CCC2C1
InChIInChI=1S/C18H25N3O3/c1-3-7-20-9-10-24-17-13-21(8-5-14(17)12-20)18(22)15-4-6-19-11-16(15)23-2/h3-4,6,11,14,17H,1,5,7-10,12-13H2,2H3
InChIKeySTJUVGKLXKFDCA-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.44
Rot. Bonds4

About (3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone

(3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone (PubChem CID 131688385) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone.

Molecular Properties

Compound Name(3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
PubChem CID131688385
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
SMILESC=CCN1CCOC2CN(C(=O)c3ccncc3OC)CCC2C1
InChIInChI=1S/C18H25N3O3/c1-3-7-20-9-10-24-17-13-21(8-5-14(17)12-20)18(22)15-4-6-19-11-16(15)23-2/h3-4,6,11,14,17H,1,5,7-10,12-13H2,2H3
InChIKeySTJUVGKLXKFDCA-UHFFFAOYSA-N
XLogP1.44
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone with MolForge

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Related Compounds

[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 131684006
(5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155854121
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105064486
2-(4-chloropyrazol-1-yl)-1-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone
CID 131688225
(3-methoxy-4-pyridinyl)-morpholin-4-ylmethanone
CID 105063802
[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155841548
1-[(5aS,9aR)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-3-ylethanone
CID 124808175
(5S,9S)-7-(3-methoxypyridine-4-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688267
[4-(ethylamino)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105062869
[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105062936
[4-(ethylamino)-3-methylpiperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105062880
ethyl 1-(3-methoxypyridine-4-carbonyl)piperidine-4-carboxylate
CID 105064219

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone?
The IUPAC name of (3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone (CID 131688385) is (3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone.
What is the SMILES notation for (3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone?
The canonical SMILES for (3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone is C=CCN1CCOC2CN(C(=O)c3ccncc3OC)CCC2C1.
What is the InChIKey of (3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone?
The InChIKey is STJUVGKLXKFDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-3-7-20-9-10-24-17-13-21(8-5-14(17)12-20)18(22)15-4-6-19-11-16(15)23-2/h3-4,6,11,14,17H,1,5,7-10,12-13H2,2H3.
What are the key properties of (3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone?
(3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone has a molecular weight of 331.42 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-pyridinyl)-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone is sourced from PubChem (CID 131688385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).