(4S,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione

C27H21FN3OS+ — CID 176518803

IUPAC(4S,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione
SMILESN=C=C1C(=S)N[C@@](O)(c2ccccc2)[C@H]([n+]2ccc3ccccc3c2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C27H20FN3OS/c28-22-12-6-9-19(15-22)24-23(16-29)26(33)30-27(32,21-10-2-1-3-11-21)25(24)31-14-13-18-7-4-5-8-20(18)17-31/h1-15,17,24-25,29,32H/p+1/t24-,25+,27+/m0/s1
InChIKeyIDLHWCXFFUABHG-ZWEKWIFMSA-O
MW454.55 g/mol
LogP4.54
Rot. Bonds3

About (4S,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione

(4S,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione (PubChem CID 176518803) has the molecular formula C27H21FN3OS+ and a molecular weight of 454.55 g/mol. Its IUPAC name is (4S,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione.

Molecular Properties

Compound Name(4S,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione
PubChem CID176518803
Molecular FormulaC27H21FN3OS+
Molecular Weight454.55 g/mol
Exact Mass454.14
IUPAC Name(4S,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione
SMILESN=C=C1C(=S)N[C@@](O)(c2ccccc2)[C@H]([n+]2ccc3ccccc3c2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C27H20FN3OS/c28-22-12-6-9-19(15-22)24-23(16-29)26(33)30-27(32,21-10-2-1-3-11-21)25(24)31-14-13-18-7-4-5-8-20(18)17-31/h1-15,17,24-25,29,32H/p+1/t24-,25+,27+/m0/s1
InChIKeyIDLHWCXFFUABHG-ZWEKWIFMSA-O
XLogP4.54
TPSA59.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione?
The IUPAC name of (4S,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione (CID 176518803) is (4S,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione.
What is the SMILES notation for (4S,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione?
The canonical SMILES for (4S,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione is N=C=C1C(=S)N[C@@](O)(c2ccccc2)[C@H]([n+]2ccc3ccccc3c2)[C@H]1c1cccc(F)c1.
What is the InChIKey of (4S,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione?
The InChIKey is IDLHWCXFFUABHG-ZWEKWIFMSA-O. The full InChI is InChI=1S/C27H20FN3OS/c28-22-12-6-9-19(15-22)24-23(16-29)26(33)30-27(32,21-10-2-1-3-11-21)25(24)31-14-13-18-7-4-5-8-20(18)17-31/h1-15,17,24-25,29,32H/p+1/t24-,25+,27+/m0/s1.
What are the key properties of (4S,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione?
(4S,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione has a molecular weight of 454.55 g/mol, XLogP of 4.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione is sourced from PubChem (CID 176518803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).