[(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

C18H24N2O3 — CID 167111435

IUPAC[(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
SMILESC[C@H]1c2ccccc2CCN1C(=O)[C@H]1C[C@@H]2OCCN[C@@H]2CO1
InChIInChI=1S/C18H24N2O3/c1-12-14-5-3-2-4-13(14)6-8-20(12)18(21)17-10-16-15(11-23-17)19-7-9-22-16/h2-5,12,15-17,19H,6-11H2,1H3/t12-,15+,16-,17+/m0/s1
InChIKeyVLUZSVAVIZEUAB-NKKGCODLSA-N
MW316.40 g/mol
LogP1.28
Rot. Bonds1

About [(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

[(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 (PubChem CID 167111435) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 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-methyl-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-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID167111435
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name[(4aR,7R,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b][1,4]oxazin-7-yl]-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@H]1c2ccccc2CCN1C(=O)[C@H]1C[C@@H]2OCCN[C@@H]2CO1
InChIInChI=1S/C18H24N2O3/c1-12-14-5-3-2-4-13(14)6-8-20(12)18(21)17-10-16-15(11-23-17)19-7-9-22-16/h2-5,12,15-17,19H,6-11H2,1H3/t12-,15+,16-,17+/m0/s1
InChIKeyVLUZSVAVIZEUAB-NKKGCODLSA-N
XLogP1.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.28
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-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

[(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
[(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
tert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate
CID 167111515
[(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
tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
CID 167111676
[(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
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170537108
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170536904
[(4aS,7R,8aS)-4-tert-butyl-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170536868
(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
[(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid
CID 170451471
(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

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-methyl-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-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 167111435) is [(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.
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-methyl-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-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is C[C@H]1c2ccccc2CCN1C(=O)[C@H]1C[C@@H]2OCCN[C@@H]2CO1.
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-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is VLUZSVAVIZEUAB-NKKGCODLSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-12-14-5-3-2-4-13(14)6-8-20(12)18(21)17-10-16-15(11-23-17)19-7-9-22-16/h2-5,12,15-17,19H,6-11H2,1H3/t12-,15+,16-,17+/m0/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-methyl-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-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 316.40 g/mol, XLogP of 1.28, 1 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-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 167111435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).