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

C20H26FN3O5 — CID 155940942

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;formic acid
SMILESCOc1ccc(F)c(-c2nccn2[C@@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c1.O=CO
InChIInChI=1S/C19H24FN3O3.CH2O2/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;2-1-3/h2-3,5-6,9,13-14,16,24H,4,7-8,10-12H2,1H3;1H,(H,2,3)/t13-,14+,16+;/m1./s1
InChIKeyRCTIICQPIYLQGQ-FNIUFUSKSA-N
MW407.44 g/mol
LogP1.80
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;formic acid

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 (PubChem CID 155940942) has the molecular formula C20H26FN3O5 and a molecular weight of 407.44 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;formic acid.

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;formic acid
PubChem CID155940942
Molecular FormulaC20H26FN3O5
Molecular Weight407.44 g/mol
Exact Mass407.19
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;formic acid
SMILESCOc1ccc(F)c(-c2nccn2[C@@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c1.O=CO
InChIInChI=1S/C19H24FN3O3.CH2O2/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;2-1-3/h2-3,5-6,9,13-14,16,24H,4,7-8,10-12H2,1H3;1H,(H,2,3)/t13-,14+,16+;/m1./s1
InChIKeyRCTIICQPIYLQGQ-FNIUFUSKSA-N
XLogP1.80
TPSA97.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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;formic acid 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
CID 155492200
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,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
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-(3-propan-2-ylimidazol-4-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid
CID 155940400
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
1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
CID 166598476
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-methyl-1H-imidazole-4-carboxamide;formic acid
CID 163334480

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;formic acid?
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;formic acid (CID 155940942) 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;formic acid.
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;formic acid?
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;formic acid is COc1ccc(F)c(-c2nccn2[C@@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c1.O=CO.
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;formic acid?
The InChIKey is RCTIICQPIYLQGQ-FNIUFUSKSA-N. The full InChI is InChI=1S/C19H24FN3O3.CH2O2/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;2-1-3/h2-3,5-6,9,13-14,16,24H,4,7-8,10-12H2,1H3;1H,(H,2,3)/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;formic acid?
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 has a molecular weight of 407.44 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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;formic acid is sourced from PubChem (CID 155940942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).