[(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

C27H34FN3O2 — CID 170536868

IUPAC[(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
SMILESCC(C)(C)N1CCN[C@H]2C[C@H](C(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)OC[C@H]21
InChIInChI=1S/C27H34FN3O2/c1-27(2,3)31-15-13-29-22-16-24(33-17-23(22)31)26(32)30-14-12-18-6-4-5-7-21(18)25(30)19-8-10-20(28)11-9-19/h4-11,22-25,29H,12-17H2,1-3H3/t22-,23+,24+,25-/m0/s1
InChIKeyIAQGLKVWNZRVSB-LIONHTAISA-N
MW451.59 g/mol
LogP3.53
Rot. Bonds2

About [(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

[(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 (PubChem CID 170536868) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170536868
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name[(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
SMILESCC(C)(C)N1CCN[C@H]2C[C@H](C(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)OC[C@H]21
InChIInChI=1S/C27H34FN3O2/c1-27(2,3)31-15-13-29-22-16-24(33-17-23(22)31)26(32)30-14-12-18-6-4-5-7-21(18)25(30)19-8-10-20(28)11-9-19/h4-11,22-25,29H,12-17H2,1-3H3/t22-,23+,24+,25-/m0/s1
InChIKeyIAQGLKVWNZRVSB-LIONHTAISA-N
XLogP3.53
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 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
[(4aR,7R,8aS)-1,4-dimethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170536888
[(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
[(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
(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
(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]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170536904
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170537108
[(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
[(2R,4R,5R)-5-fluoro-4-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221338
[(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid
CID 170451471
[(2R,4R,5S)-4-amino-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401966

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)N1CCN[C@H]2C[C@H](C(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)OC[C@H]21.
What is the InChIKey of [(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?
The InChIKey is IAQGLKVWNZRVSB-LIONHTAISA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-27(2,3)31-15-13-29-22-16-24(33-17-23(22)31)26(32)30-14-12-18-6-4-5-7-21(18)25(30)19-8-10-20(28)11-9-19/h4-11,22-25,29H,12-17H2,1-3H3/t22-,23+,24+,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 451.59 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170536868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).