[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone

C17H17FN2O3 — CID 94643500

IUPAC[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone
SMILESO=C(c1cc(-c2cccc(F)c2)no1)N1CCO[C@@H]2CCC[C@H]21
InChIInChI=1S/C17H17FN2O3/c18-12-4-1-3-11(9-12)13-10-16(23-19-13)17(21)20-7-8-22-15-6-2-5-14(15)20/h1,3-4,9-10,14-15H,2,5-8H2/t14-,15-/m1/s1
InChIKeyPKDRVNUHADEPOH-HUUCEWRRSA-N
MW316.33 g/mol
LogP2.87
Rot. Bonds2

About [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone

[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone (PubChem CID 94643500) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone
PubChem CID94643500
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone
SMILESO=C(c1cc(-c2cccc(F)c2)no1)N1CCO[C@@H]2CCC[C@H]21
InChIInChI=1S/C17H17FN2O3/c18-12-4-1-3-11(9-12)13-10-16(23-19-13)17(21)20-7-8-22-15-6-2-5-14(15)20/h1,3-4,9-10,14-15H,2,5-8H2/t14-,15-/m1/s1
InChIKeyPKDRVNUHADEPOH-HUUCEWRRSA-N
XLogP2.87
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone with MolForge

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Related Compounds

3-(4-Fluorophenyl)-N~5~-(tetrahydro-2-furanylmethyl)-5-isoxazolecarboxamide
CID 17096043
4-[5-(4-Fluorophenyl)-1,2-oxazole-3-carbonyl]morpholine
CID 22427390
5-(4-fluorophenyl)-N-(2-morpholinoethyl)isoxazole-3-carboxamide
CID 3236843
5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)isoxazole-3-carboxamide
CID 3243233
3-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 17096079
3-(2-fluorophenyl)-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-5-carboxamide
CID 17096081
N,N-dibutyl-3-phenyl-1,2-oxazole-5-carboxamide
CID 54770484
N,N-dipentyl-3-phenyl-1,2-oxazole-5-carboxamide
CID 54770485
N-(1-cyclohexylpiperidin-4-yl)-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide
CID 162648868
US11306078, Example 1.103
CID 138676233
US11306078, Example 1.102
CID 138676418
US11306078, Example 1.149
CID 138676447

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone?
The IUPAC name of [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone (CID 94643500) is [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone?
The canonical SMILES for [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone is O=C(c1cc(-c2cccc(F)c2)no1)N1CCO[C@@H]2CCC[C@H]21.
What is the InChIKey of [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone?
The InChIKey is PKDRVNUHADEPOH-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H17FN2O3/c18-12-4-1-3-11(9-12)13-10-16(23-19-13)17(21)20-7-8-22-15-6-2-5-14(15)20/h1,3-4,9-10,14-15H,2,5-8H2/t14-,15-/m1/s1.
What are the key properties of [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone?
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone has a molecular weight of 316.33 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 94643500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).