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

C21H27FN4O3 — CID 155495136

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]-N,N-dimethylacetamide
SMILESCOc1ccc(F)c(-c2nccn2[C@@H]2C[C@H]3CO[C@@H](CC(=O)N(C)C)CN3C2)c1
InChIInChI=1S/C21H27FN4O3/c1-24(2)20(27)10-17-12-25-11-14(8-15(25)13-29-17)26-7-6-23-21(26)18-9-16(28-3)4-5-19(18)22/h4-7,9,14-15,17H,8,10-13H2,1-3H3/t14-,15+,17+/m1/s1
InChIKeyNSBHRRJMSPHCGX-VYDXJSESSA-N
MW402.47 g/mol
LogP2.19
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]-N,N-dimethylacetamide

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 (PubChem CID 155495136) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 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]-N,N-dimethylacetamide.

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]-N,N-dimethylacetamide
PubChem CID155495136
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
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]-N,N-dimethylacetamide
SMILESCOc1ccc(F)c(-c2nccn2[C@@H]2C[C@H]3CO[C@@H](CC(=O)N(C)C)CN3C2)c1
InChIInChI=1S/C21H27FN4O3/c1-24(2)20(27)10-17-12-25-11-14(8-15(25)13-29-17)26-7-6-23-21(26)18-9-16(28-3)4-5-19(18)22/h4-7,9,14-15,17H,8,10-13H2,1-3H3/t14-,15+,17+/m1/s1
InChIKeyNSBHRRJMSPHCGX-VYDXJSESSA-N
XLogP2.19
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.19
H-Bond Donors ≤ 50
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]-N,N-dimethylacetamide with MolForge

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Related Compounds

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CID 56775334
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CID 90378746

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]-N,N-dimethylacetamide?
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]-N,N-dimethylacetamide (CID 155495136) 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]-N,N-dimethylacetamide.
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]-N,N-dimethylacetamide?
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]-N,N-dimethylacetamide is COc1ccc(F)c(-c2nccn2[C@@H]2C[C@H]3CO[C@@H](CC(=O)N(C)C)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]-N,N-dimethylacetamide?
The InChIKey is NSBHRRJMSPHCGX-VYDXJSESSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-24(2)20(27)10-17-12-25-11-14(8-15(25)13-29-17)26-7-6-23-21(26)18-9-16(28-3)4-5-19(18)22/h4-7,9,14-15,17H,8,10-13H2,1-3H3/t14-,15+,17+/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]-N,N-dimethylacetamide?
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 has a molecular weight of 402.47 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 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]-N,N-dimethylacetamide is sourced from PubChem (CID 155495136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).