(1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C16H22FNS — CID 11471491

IUPAC(1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESFc1ccc(SC[C@@H]2CCCN3CCCC[C@H]23)cc1
InChIInChI=1S/C16H22FNS/c17-14-6-8-15(9-7-14)19-12-13-4-3-11-18-10-2-1-5-16(13)18/h6-9,13,16H,1-5,10-12H2/t13-,16+/m0/s1
InChIKeyIRDBTHBIRIGCIZ-XJKSGUPXSA-N
MW279.42 g/mol
LogP4.18
Rot. Bonds3

About (1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

(1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 11471491) has the molecular formula C16H22FNS and a molecular weight of 279.42 g/mol. Its IUPAC name is (1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID11471491
Molecular FormulaC16H22FNS
Molecular Weight279.42 g/mol
Exact Mass279.15
IUPAC Name(1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESFc1ccc(SC[C@@H]2CCCN3CCCC[C@H]23)cc1
InChIInChI=1S/C16H22FNS/c17-14-6-8-15(9-7-14)19-12-13-4-3-11-18-10-2-1-5-16(13)18/h6-9,13,16H,1-5,10-12H2/t13-,16+/m0/s1
InChIKeyIRDBTHBIRIGCIZ-XJKSGUPXSA-N
XLogP4.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 11471491) is (1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is Fc1ccc(SC[C@@H]2CCCN3CCCC[C@H]23)cc1.
What is the InChIKey of (1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is IRDBTHBIRIGCIZ-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H22FNS/c17-14-6-8-15(9-7-14)19-12-13-4-3-11-18-10-2-1-5-16(13)18/h6-9,13,16H,1-5,10-12H2/t13-,16+/m0/s1.
What are the key properties of (1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 279.42 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 11471491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).