1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone

C21H29FN2O2 — CID 100842728

IUPAC1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@@H]1Cc1cccc(F)c1)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H29FN2O2/c22-17-6-3-5-16(13-17)14-18-7-4-10-23(18)15-21(25)24-11-12-26-20-9-2-1-8-19(20)24/h3,5-6,13,18-20H,1-2,4,7-12,14-15H2/t18-,19+,20-/m1/s1
InChIKeyCNLQBTAGVYGBNO-HSALFYBXSA-N
MW360.47 g/mol
LogP3.00
Rot. Bonds4

About 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone

1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 100842728) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID100842728
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@@H]1Cc1cccc(F)c1)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H29FN2O2/c22-17-6-3-5-16(13-17)14-18-7-4-10-23(18)15-21(25)24-11-12-26-20-9-2-1-8-19(20)24/h3,5-6,13,18-20H,1-2,4,7-12,14-15H2/t18-,19+,20-/m1/s1
InChIKeyCNLQBTAGVYGBNO-HSALFYBXSA-N
XLogP3.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

2-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119296824
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 129448722
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 95353468
2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 55838424
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95320874
1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 94106624
1-[2-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one
CID 124609289
N-[(2-fluorophenyl)methyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-N-methylacetamide
CID 55827853
2-[(2S)-2-benzylpyrrolidin-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 124838955
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 136515250
2-[2-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
CID 94106766
2-[2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
CID 94106765

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone (CID 100842728) is 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone is O=C(CN1CCC[C@@H]1Cc1cccc(F)c1)N1CCO[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is CNLQBTAGVYGBNO-HSALFYBXSA-N. The full InChI is InChI=1S/C21H29FN2O2/c22-17-6-3-5-16(13-17)14-18-7-4-10-23(18)15-21(25)24-11-12-26-20-9-2-1-8-19(20)24/h3,5-6,13,18-20H,1-2,4,7-12,14-15H2/t18-,19+,20-/m1/s1.
What are the key properties of 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone?
1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 360.47 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 100842728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).