(3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine

C18H22F2N4O — CID 167810830

IUPAC(3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESCC(C)c1nc([C@H]2CN3CCC[C@H]3CO2)n(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C18H22F2N4O/c1-11(2)17-21-18(16-9-23-5-3-4-14(23)10-25-16)24(22-17)15-7-12(19)6-13(20)8-15/h6-8,11,14,16H,3-5,9-10H2,1-2H3/t14-,16+/m0/s1
InChIKeyIASAZRXHHAQXNL-GOEBONIOSA-N
MW348.40 g/mol
LogP3.20
Rot. Bonds3

About (3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine

(3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (PubChem CID 167810830) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is (3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
PubChem CID167810830
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESCC(C)c1nc([C@H]2CN3CCC[C@H]3CO2)n(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C18H22F2N4O/c1-11(2)17-21-18(16-9-23-5-3-4-14(23)10-25-16)24(22-17)15-7-12(19)6-13(20)8-15/h6-8,11,14,16H,3-5,9-10H2,1-2H3/t14-,16+/m0/s1
InChIKeyIASAZRXHHAQXNL-GOEBONIOSA-N
XLogP3.20
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine with MolForge

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Related Compounds

3-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 79078386
3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 79094202
(1S)-1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidin-5-yl]ethanamine
CID 103431987
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477885
3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79086051
N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 79089440
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethanol
CID 79088434
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-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 79088934
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-N-methylpyrimidin-4-amine
CID 79088263
(3R)-3-[5-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine
CID 154782566
2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine
CID 79089379

Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The IUPAC name of (3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (CID 167810830) is (3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.
What is the SMILES notation for (3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The canonical SMILES for (3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is CC(C)c1nc([C@H]2CN3CCC[C@H]3CO2)n(-c2cc(F)cc(F)c2)n1.
What is the InChIKey of (3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The InChIKey is IASAZRXHHAQXNL-GOEBONIOSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-11(2)17-21-18(16-9-23-5-3-4-14(23)10-25-16)24(22-17)15-7-12(19)6-13(20)8-15/h6-8,11,14,16H,3-5,9-10H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
(3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine has a molecular weight of 348.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is sourced from PubChem (CID 167810830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).