[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone

C17H19FN2O2 — CID 95580375

IUPAC[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone
SMILESO=C(c1cc2c(F)cccc2[nH]1)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C17H19FN2O2/c18-12-4-3-5-13-11(12)10-14(19-13)17(21)20-8-9-22-16-7-2-1-6-15(16)20/h3-5,10,15-16,19H,1-2,6-9H2/t15-,16-/m0/s1
InChIKeyQPQDXDHOJDSODB-HOTGVXAUSA-N
MW302.35 g/mol
LogP3.09
Rot. Bonds1

About [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone

[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone (PubChem CID 95580375) has the molecular formula C17H19FN2O2 and a molecular weight of 302.35 g/mol. Its IUPAC name is [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone
PubChem CID95580375
Molecular FormulaC17H19FN2O2
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone
SMILESO=C(c1cc2c(F)cccc2[nH]1)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C17H19FN2O2/c18-12-4-3-5-13-11(12)10-14(19-13)17(21)20-8-9-22-16-7-2-1-6-15(16)20/h3-5,10,15-16,19H,1-2,6-9H2/t15-,16-/m0/s1
InChIKeyQPQDXDHOJDSODB-HOTGVXAUSA-N
XLogP3.09
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone with MolForge

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Related Compounds

[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone
CID 136587475
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-1H-indol-2-yl)methanone
CID 56819225
3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-one
CID 95580359
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)-1H-quinolin-2-one
CID 71940629
3-[(2R)-1-(4-fluoro-1H-indole-2-carbonyl)piperidin-2-yl]propanoic acid
CID 124701352
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone
CID 94643496
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-fluoro-1H-indol-2-yl)methanone
CID 95590024
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 103940131
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-pyrazol-5-yl)methanone
CID 56814323
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-bromo-2-fluorophenyl)methanone
CID 54979438
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-aminophenyl)methanone
CID 54906161
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-indol-6-yl)methanone
CID 51088257

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone?
The IUPAC name of [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone (CID 95580375) is [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone.
What is the SMILES notation for [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone?
The canonical SMILES for [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone is O=C(c1cc2c(F)cccc2[nH]1)N1CCO[C@H]2CCCC[C@@H]21.
What is the InChIKey of [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone?
The InChIKey is QPQDXDHOJDSODB-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H19FN2O2/c18-12-4-3-5-13-11(12)10-14(19-13)17(21)20-8-9-22-16-7-2-1-6-15(16)20/h3-5,10,15-16,19H,1-2,6-9H2/t15-,16-/m0/s1.
What are the key properties of [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone?
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone has a molecular weight of 302.35 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone is sourced from PubChem (CID 95580375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).