2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol

C19H24FN3O3 — CID 155492200

IUPAC2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
SMILESCOc1ccc(F)c(-c2nccn2[C@@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c1
InChIInChI=1S/C19H24FN3O3/c1-25-15-2-3-18(20)17(9-15)19-21-5-6-23(19)13-8-14-12-26-16(4-7-24)11-22(14)10-13/h2-3,5-6,9,13-14,16,24H,4,7-8,10-12H2,1H3/t13-,14+,16+/m1/s1
InChIKeyROFXRUANGGOFLG-YCPHGPKFSA-N
MW361.42 g/mol
LogP2.09
Rot. Bonds5

About 2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol

2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol (PubChem CID 155492200) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
PubChem CID155492200
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Name2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
SMILESCOc1ccc(F)c(-c2nccn2[C@@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c1
InChIInChI=1S/C19H24FN3O3/c1-25-15-2-3-18(20)17(9-15)19-21-5-6-23(19)13-8-14-12-26-16(4-7-24)11-22(14)10-13/h2-3,5-6,9,13-14,16,24H,4,7-8,10-12H2,1H3/t13-,14+,16+/m1/s1
InChIKeyROFXRUANGGOFLG-YCPHGPKFSA-N
XLogP2.09
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol with MolForge

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Related Compounds

2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid
CID 155940942
2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
CID 155495136
2-[(3S,7S,8aS)-7-[2-(4-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 155495188
2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 155501262
2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 155504930
2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 155910278
2-[(3S,7S,8aS)-7-[2-(2-propan-2-ylpyrimidin-4-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 154819370
2-[(3S,7S,8aS)-7-(2-pyrazolo[1,5-a]pyridin-7-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 154816489
2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid
CID 155937924
(2R,4R)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-2-methylpiperidine
CID 146039198
2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 154817297
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methoxypyridine-4-carboxamide
CID 154818971

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
The IUPAC name of 2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol (CID 155492200) is 2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol.
What is the SMILES notation for 2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
The canonical SMILES for 2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol is COc1ccc(F)c(-c2nccn2[C@@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c1.
What is the InChIKey of 2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
The InChIKey is ROFXRUANGGOFLG-YCPHGPKFSA-N. The full InChI is InChI=1S/C19H24FN3O3/c1-25-15-2-3-18(20)17(9-15)19-21-5-6-23(19)13-8-14-12-26-16(4-7-24)11-22(14)10-13/h2-3,5-6,9,13-14,16,24H,4,7-8,10-12H2,1H3/t13-,14+,16+/m1/s1.
What are the key properties of 2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol has a molecular weight of 361.42 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol is sourced from PubChem (CID 155492200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).