[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-fluoro-1H-benzimidazol-5-yl)methanone

C15H16FN3O3 — CID 136587463

IUPAC[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-fluoro-1H-benzimidazol-5-yl)methanone
SMILESO=C(c1ccc2[nH]cnc2c1F)N1CCO[C@@H]2COCC[C@@H]21
InChIInChI=1S/C15H16FN3O3/c16-13-9(1-2-10-14(13)18-8-17-10)15(20)19-4-6-22-12-7-21-5-3-11(12)19/h1-2,8,11-12H,3-7H2,(H,17,18)/t11-,12+/m0/s1
InChIKeyAVQOEGUZPLEQPB-NWDGAFQWSA-N
MW305.31 g/mol
LogP1.33
Rot. Bonds1

About [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-fluoro-1H-benzimidazol-5-yl)methanone

[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-fluoro-1H-benzimidazol-5-yl)methanone (PubChem CID 136587463) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-fluoro-1H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-fluoro-1H-benzimidazol-5-yl)methanone
PubChem CID136587463
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-fluoro-1H-benzimidazol-5-yl)methanone
SMILESO=C(c1ccc2[nH]cnc2c1F)N1CCO[C@@H]2COCC[C@@H]21
InChIInChI=1S/C15H16FN3O3/c16-13-9(1-2-10-14(13)18-8-17-10)15(20)19-4-6-22-12-7-21-5-3-11(12)19/h1-2,8,11-12H,3-7H2,(H,17,18)/t11-,12+/m0/s1
InChIKeyAVQOEGUZPLEQPB-NWDGAFQWSA-N
XLogP1.33
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-fluoro-1H-benzimidazol-5-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]-([1,3]thiazolo[5,4-b]pyridin-2-yl)methanone
CID 136587450
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 103940131
[(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-(4-bromo-2-fluorophenyl)methanone
CID 54979438
(6-fluoro-1H-benzimidazol-4-yl)-[3-(5-methyl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]methanone
CID 127956026
[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 97243375
N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]acetamide
CID 94636307
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-sulfanylphenyl)methanone
CID 107026884
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-indol-6-yl)methanone
CID 51088257
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-6-yl)methanone
CID 94613419
[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 136587421
(6-fluoro-1H-benzimidazol-4-yl)-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129427532

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-fluoro-1H-benzimidazol-5-yl)methanone?
The IUPAC name of [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-fluoro-1H-benzimidazol-5-yl)methanone (CID 136587463) is [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-fluoro-1H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-fluoro-1H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-fluoro-1H-benzimidazol-5-yl)methanone is O=C(c1ccc2[nH]cnc2c1F)N1CCO[C@@H]2COCC[C@@H]21.
What is the InChIKey of [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-fluoro-1H-benzimidazol-5-yl)methanone?
The InChIKey is AVQOEGUZPLEQPB-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H16FN3O3/c16-13-9(1-2-10-14(13)18-8-17-10)15(20)19-4-6-22-12-7-21-5-3-11(12)19/h1-2,8,11-12H,3-7H2,(H,17,18)/t11-,12+/m0/s1.
What are the key properties of [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-fluoro-1H-benzimidazol-5-yl)methanone?
[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-fluoro-1H-benzimidazol-5-yl)methanone has a molecular weight of 305.31 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-fluoro-1H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 136587463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).