1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one

C20H21FN2O2 — CID 134788355

IUPAC1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
SMILESO=C1NCc2ccccc2CC12CCN(Cc1cc(F)ccc1O)C2
InChIInChI=1S/C20H21FN2O2/c21-17-5-6-18(24)16(9-17)12-23-8-7-20(13-23)10-14-3-1-2-4-15(14)11-22-19(20)25/h1-6,9,24H,7-8,10-13H2,(H,22,25)
InChIKeySMSMHVDEVCWASI-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.60
Rot. Bonds2

About 1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one

1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one (PubChem CID 134788355) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Name1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
PubChem CID134788355
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
SMILESO=C1NCc2ccccc2CC12CCN(Cc1cc(F)ccc1O)C2
InChIInChI=1S/C20H21FN2O2/c21-17-5-6-18(24)16(9-17)12-23-8-7-20(13-23)10-14-3-1-2-4-15(14)11-22-19(20)25/h1-6,9,24H,7-8,10-13H2,(H,22,25)
InChIKeySMSMHVDEVCWASI-UHFFFAOYSA-N
XLogP2.60
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
The IUPAC name of 1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one (CID 134788355) is 1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one.
What is the SMILES notation for 1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
The canonical SMILES for 1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one is O=C1NCc2ccccc2CC12CCN(Cc1cc(F)ccc1O)C2.
What is the InChIKey of 1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
The InChIKey is SMSMHVDEVCWASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c21-17-5-6-18(24)16(9-17)12-23-8-7-20(13-23)10-14-3-1-2-4-15(14)11-22-19(20)25/h1-6,9,24H,7-8,10-13H2,(H,22,25).
What are the key properties of 1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one?
1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one has a molecular weight of 340.40 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(5-fluoro-2-hydroxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one is sourced from PubChem (CID 134788355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).