3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone

C14H20ClN3O2 — CID 114641341

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
SMILESCC(C)n1ncc(Cl)c1C(=O)C1CN2CCCC2CO1
InChIInChI=1S/C14H20ClN3O2/c1-9(2)18-13(11(15)6-16-18)14(19)12-7-17-5-3-4-10(17)8-20-12/h6,9-10,12H,3-5,7-8H2,1-2H3
InChIKeyZIAJLWXVAWQWEV-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.16
Rot. Bonds3

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone (PubChem CID 114641341) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
PubChem CID114641341
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
SMILESCC(C)n1ncc(Cl)c1C(=O)C1CN2CCCC2CO1
InChIInChI=1S/C14H20ClN3O2/c1-9(2)18-13(11(15)6-16-18)14(19)12-7-17-5-3-4-10(17)8-20-12/h6,9-10,12H,3-5,7-8H2,1-2H3
InChIKeyZIAJLWXVAWQWEV-UHFFFAOYSA-N
XLogP2.16
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone with MolForge

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 79087545
[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]hydrazine
CID 105245184
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-propylpyrazol-3-yl)methanone
CID 79087928
(4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-2-ylmethanone
CID 114668046
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone
CID 114641823
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone
CID 79078218
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3-fluoro-5-methylphenyl)methanone
CID 79704810
(2-aminocycloheptyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 114670428
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylcyclopentyl)methanone
CID 114640773
(4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone
CID 114668061
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-methylbutan-1-one
CID 79446491
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone
CID 79595074

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone (CID 114641341) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone is CC(C)n1ncc(Cl)c1C(=O)C1CN2CCCC2CO1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone?
The InChIKey is ZIAJLWXVAWQWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-9(2)18-13(11(15)6-16-18)14(19)12-7-17-5-3-4-10(17)8-20-12/h6,9-10,12H,3-5,7-8H2,1-2H3.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone has a molecular weight of 297.79 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 114641341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).