[(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C23H25FN2O3 — CID 170451528

IUPAC[(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C([C@H]1C[C@@H]2OCCN[C@@H]2CO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H25FN2O3/c24-17-7-5-16(6-8-17)22-18-4-2-1-3-15(18)9-11-26(22)23(27)21-13-20-19(14-29-21)25-10-12-28-20/h1-8,19-22,25H,9-14H2/t19-,20+,21-,22+/m1/s1
InChIKeySCQWAKAXSMKPMQ-MBDNFAEBSA-N
MW396.46 g/mol
LogP2.45
Rot. Bonds2

About [(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 170451528) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is [(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID170451528
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name[(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C([C@H]1C[C@@H]2OCCN[C@@H]2CO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H25FN2O3/c24-17-7-5-16(6-8-17)22-18-4-2-1-3-15(18)9-11-26(22)23(27)21-13-20-19(14-29-21)25-10-12-28-20/h1-8,19-22,25H,9-14H2/t19-,20+,21-,22+/m1/s1
InChIKeySCQWAKAXSMKPMQ-MBDNFAEBSA-N
XLogP2.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

[(4aS,7R,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163402151
[(1S,4S,6R)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401865
[(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111435
[(3aR,6R,7aS)-2,3a,4,6,7,7a-hexahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170536918
(3aR,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one;molecular hydrogen
CID 163401877
(4aS,7R)-7-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,4a,5,7,8,8a-hexahydro-1H-pyrano[3,4-b][1,4]oxazin-3-one
CID 170536883
[(2R,4R,5R)-5-fluoro-4-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221338
[(3aS,6R,7aS)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-6-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401808
(3aS,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one
CID 163402055
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170537108
[(2R,4R,5S)-4-amino-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401966
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170536904

Frequently Asked Questions

What is the IUPAC name of [(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 170451528) is [(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C([C@H]1C[C@@H]2OCCN[C@@H]2CO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is SCQWAKAXSMKPMQ-MBDNFAEBSA-N. The full InChI is InChI=1S/C23H25FN2O3/c24-17-7-5-16(6-8-17)22-18-4-2-1-3-15(18)9-11-26(22)23(27)21-13-20-19(14-29-21)25-10-12-28-20/h1-8,19-22,25H,9-14H2/t19-,20+,21-,22+/m1/s1.
What are the key properties of [(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 396.46 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 170451528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).