3-dicyclohexylphosphinothioyl-6-fluoro-4-phenyl-2H-isoquinolin-1-one

C27H31FNOPS — CID 132554027

IUPAC3-dicyclohexylphosphinothioyl-6-fluoro-4-phenyl-2H-isoquinolin-1-one
SMILESO=c1[nH]c(P(=S)(C2CCCCC2)C2CCCCC2)c(-c2ccccc2)c2cc(F)ccc12
InChIInChI=1S/C27H31FNOPS/c28-20-16-17-23-24(18-20)25(19-10-4-1-5-11-19)27(29-26(23)30)31(32,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1,4-5,10-11,16-18,21-22H,2-3,6-9,12-15H2,(H,29,30)
InChIKeyXOYWKIVPYOMYTM-UHFFFAOYSA-N
MW467.59 g/mol
LogP7.10
Rot. Bonds4

About 3-dicyclohexylphosphinothioyl-6-fluoro-4-phenyl-2H-isoquinolin-1-one

3-dicyclohexylphosphinothioyl-6-fluoro-4-phenyl-2H-isoquinolin-1-one (PubChem CID 132554027) has the molecular formula C27H31FNOPS and a molecular weight of 467.59 g/mol. Its IUPAC name is 3-dicyclohexylphosphinothioyl-6-fluoro-4-phenyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-dicyclohexylphosphinothioyl-6-fluoro-4-phenyl-2H-isoquinolin-1-one
PubChem CID132554027
Molecular FormulaC27H31FNOPS
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Name3-dicyclohexylphosphinothioyl-6-fluoro-4-phenyl-2H-isoquinolin-1-one
SMILESO=c1[nH]c(P(=S)(C2CCCCC2)C2CCCCC2)c(-c2ccccc2)c2cc(F)ccc12
InChIInChI=1S/C27H31FNOPS/c28-20-16-17-23-24(18-20)25(19-10-4-1-5-11-19)27(29-26(23)30)31(32,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1,4-5,10-11,16-18,21-22H,2-3,6-9,12-15H2,(H,29,30)
InChIKeyXOYWKIVPYOMYTM-UHFFFAOYSA-N
XLogP7.10
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-dicyclohexylphosphinothioyl-6-fluoro-4-phenyl-2H-isoquinolin-1-one?
The IUPAC name of 3-dicyclohexylphosphinothioyl-6-fluoro-4-phenyl-2H-isoquinolin-1-one (CID 132554027) is 3-dicyclohexylphosphinothioyl-6-fluoro-4-phenyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-dicyclohexylphosphinothioyl-6-fluoro-4-phenyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-dicyclohexylphosphinothioyl-6-fluoro-4-phenyl-2H-isoquinolin-1-one is O=c1[nH]c(P(=S)(C2CCCCC2)C2CCCCC2)c(-c2ccccc2)c2cc(F)ccc12.
What is the InChIKey of 3-dicyclohexylphosphinothioyl-6-fluoro-4-phenyl-2H-isoquinolin-1-one?
The InChIKey is XOYWKIVPYOMYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FNOPS/c28-20-16-17-23-24(18-20)25(19-10-4-1-5-11-19)27(29-26(23)30)31(32,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1,4-5,10-11,16-18,21-22H,2-3,6-9,12-15H2,(H,29,30).
What are the key properties of 3-dicyclohexylphosphinothioyl-6-fluoro-4-phenyl-2H-isoquinolin-1-one?
3-dicyclohexylphosphinothioyl-6-fluoro-4-phenyl-2H-isoquinolin-1-one has a molecular weight of 467.59 g/mol, XLogP of 7.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dicyclohexylphosphinothioyl-6-fluoro-4-phenyl-2H-isoquinolin-1-one is sourced from PubChem (CID 132554027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).