3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide

C17H23FN2O2 — CID 100905129

IUPAC3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide
SMILESO=C(CCN1CCO[C@H]2CCCC[C@H]21)Nc1ccccc1F
InChIInChI=1S/C17H23FN2O2/c18-13-5-1-2-6-14(13)19-17(21)9-10-20-11-12-22-16-8-4-3-7-15(16)20/h1-2,5-6,15-16H,3-4,7-12H2,(H,19,21)/t15-,16+/m1/s1
InChIKeyJDCYLWYEJICBOX-CVEARBPZSA-N
MW306.38 g/mol
LogP2.80
Rot. Bonds4

About 3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide

3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 100905129) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide
PubChem CID100905129
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide
SMILESO=C(CCN1CCO[C@H]2CCCC[C@H]21)Nc1ccccc1F
InChIInChI=1S/C17H23FN2O2/c18-13-5-1-2-6-14(13)19-17(21)9-10-20-11-12-22-16-8-4-3-7-15(16)20/h1-2,5-6,15-16H,3-4,7-12H2,(H,19,21)/t15-,16+/m1/s1
InChIKeyJDCYLWYEJICBOX-CVEARBPZSA-N
XLogP2.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 51964095
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1-[3-(2-fluoroanilino)-3-oxopropyl]-3-methylpyrrolidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of 3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide (CID 100905129) is 3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for 3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for 3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide is O=C(CCN1CCO[C@H]2CCCC[C@H]21)Nc1ccccc1F.
What is the InChIKey of 3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide?
The InChIKey is JDCYLWYEJICBOX-CVEARBPZSA-N. The full InChI is InChI=1S/C17H23FN2O2/c18-13-5-1-2-6-14(13)19-17(21)9-10-20-11-12-22-16-8-4-3-7-15(16)20/h1-2,5-6,15-16H,3-4,7-12H2,(H,19,21)/t15-,16+/m1/s1.
What are the key properties of 3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide?
3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 306.38 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 100905129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).