[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone

C17H20FN5O2 — CID 71829035

IUPAC[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1cc(F)ccc1-n1cnnn1)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C17H20FN5O2/c18-13-4-5-15(23-11-19-20-21-23)14(9-13)16(24)22-8-7-17(25)6-2-1-3-12(17)10-22/h4-5,9,11-12,25H,1-3,6-8,10H2/t12-,17-/m0/s1
InChIKeyRJWQAWNDZDVINI-SJCJKPOMSA-N
MW345.38 g/mol
LogP1.57
Rot. Bonds2

About [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone

[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone (PubChem CID 71829035) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone
PubChem CID71829035
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1cc(F)ccc1-n1cnnn1)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C17H20FN5O2/c18-13-4-5-15(23-11-19-20-21-23)14(9-13)16(24)22-8-7-17(25)6-2-1-3-12(17)10-22/h4-5,9,11-12,25H,1-3,6-8,10H2/t12-,17-/m0/s1
InChIKeyRJWQAWNDZDVINI-SJCJKPOMSA-N
XLogP1.57
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone (CID 71829035) is [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone is O=C(c1cc(F)ccc1-n1cnnn1)N1CC[C@@]2(O)CCCC[C@H]2C1.
What is the InChIKey of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is RJWQAWNDZDVINI-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H20FN5O2/c18-13-4-5-15(23-11-19-20-21-23)14(9-13)16(24)22-8-7-17(25)6-2-1-3-12(17)10-22/h4-5,9,11-12,25H,1-3,6-8,10H2/t12-,17-/m0/s1.
What are the key properties of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone?
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 345.38 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-fluoro-2-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 71829035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).