2-(4-fluorophenyl)-5-(2-phenylsulfanylethyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

C25H21FN2O2S — CID 145355885

IUPAC2-(4-fluorophenyl)-5-(2-phenylsulfanylethyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1C2N=C(c3ccc(F)cc3)OC2c2ccccc2CN1CCSc1ccccc1
InChIInChI=1S/C25H21FN2O2S/c26-19-12-10-17(11-13-19)24-27-22-23(30-24)21-9-5-4-6-18(21)16-28(25(22)29)14-15-31-20-7-2-1-3-8-20/h1-13,22-23H,14-16H2
InChIKeyOOPARPYCCAFPHO-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.85
Rot. Bonds5

About 2-(4-fluorophenyl)-5-(2-phenylsulfanylethyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

2-(4-fluorophenyl)-5-(2-phenylsulfanylethyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 145355885) has the molecular formula C25H21FN2O2S and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(2-phenylsulfanylethyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(2-phenylsulfanylethyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
PubChem CID145355885
Molecular FormulaC25H21FN2O2S
Molecular Weight432.52 g/mol
Exact Mass432.13
IUPAC Name2-(4-fluorophenyl)-5-(2-phenylsulfanylethyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESO=C1C2N=C(c3ccc(F)cc3)OC2c2ccccc2CN1CCSc1ccccc1
InChIInChI=1S/C25H21FN2O2S/c26-19-12-10-17(11-13-19)24-27-22-23(30-24)21-9-5-4-6-18(21)16-28(25(22)29)14-15-31-20-7-2-1-3-8-20/h1-13,22-23H,14-16H2
InChIKeyOOPARPYCCAFPHO-UHFFFAOYSA-N
XLogP4.85
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(2-phenylsulfanylethyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-5-(2-phenylsulfanylethyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 145355885) is 2-(4-fluorophenyl)-5-(2-phenylsulfanylethyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(2-phenylsulfanylethyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-(2-phenylsulfanylethyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is O=C1C2N=C(c3ccc(F)cc3)OC2c2ccccc2CN1CCSc1ccccc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-(2-phenylsulfanylethyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The InChIKey is OOPARPYCCAFPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2S/c26-19-12-10-17(11-13-19)24-27-22-23(30-24)21-9-5-4-6-18(21)16-28(25(22)29)14-15-31-20-7-2-1-3-8-20/h1-13,22-23H,14-16H2.
What are the key properties of 2-(4-fluorophenyl)-5-(2-phenylsulfanylethyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
2-(4-fluorophenyl)-5-(2-phenylsulfanylethyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 432.52 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(2-phenylsulfanylethyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 145355885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).