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

C16H23ClN4O2 — CID 131688225

IUPAC2-(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
SMILESC=CCN1CCOC2CN(C(=O)Cn3cc(Cl)cn3)CCC2C1
InChIInChI=1S/C16H23ClN4O2/c1-2-4-19-6-7-23-15-11-20(5-3-13(15)9-19)16(22)12-21-10-14(17)8-18-21/h2,8,10,13,15H,1,3-7,9,11-12H2
InChIKeyBZSXNRAXBSRTMA-UHFFFAOYSA-N
MW338.84 g/mol
LogP1.27
Rot. Bonds4

About 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

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 (PubChem CID 131688225) has the molecular formula C16H23ClN4O2 and a molecular weight of 338.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID131688225
Molecular FormulaC16H23ClN4O2
Molecular Weight338.84 g/mol
Exact Mass338.15
IUPAC Name2-(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
SMILESC=CCN1CCOC2CN(C(=O)Cn3cc(Cl)cn3)CCC2C1
InChIInChI=1S/C16H23ClN4O2/c1-2-4-19-6-7-23-15-11-20(5-3-13(15)9-19)16(22)12-21-10-14(17)8-18-21/h2,8,10,13,15H,1,3-7,9,11-12H2
InChIKeyBZSXNRAXBSRTMA-UHFFFAOYSA-N
XLogP1.27
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[(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
1-[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(4-chloropyrazol-1-yl)ethanone
CID 131691460
(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
(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
[(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
(5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688253
2-(4-chloropyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone
CID 70709104
2-(4-chloropyrazol-1-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 136526860
2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone
CID 131690029
[(5aR,9aS)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
CID 131684972
2-(4-chloropyrazol-1-yl)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 125013996

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN1CCOC2CN(C(=O)Cn3cc(Cl)cn3)CCC2C1.
What is the InChIKey of 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?
The InChIKey is BZSXNRAXBSRTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O2/c1-2-4-19-6-7-23-15-11-20(5-3-13(15)9-19)16(22)12-21-10-14(17)8-18-21/h2,8,10,13,15H,1,3-7,9,11-12H2.
What are the key properties of 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?
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 has a molecular weight of 338.84 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131688225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).