1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one

C20H21FN2O2 — CID 134793510

IUPAC1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one
SMILESO=C1NC2(CCCN(Cc3ccc(F)cc3)C2)COc2ccccc21
InChIInChI=1S/C20H21FN2O2/c21-16-8-6-15(7-9-16)12-23-11-3-10-20(13-23)14-25-18-5-2-1-4-17(18)19(24)22-20/h1-2,4-9H,3,10-14H2,(H,22,24)
InChIKeyGKMHQPYUXBNJRQ-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.98
Rot. Bonds2

About 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one

1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one (PubChem CID 134793510) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one.

Molecular Properties

Compound Name1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one
PubChem CID134793510
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one
SMILESO=C1NC2(CCCN(Cc3ccc(F)cc3)C2)COc2ccccc21
InChIInChI=1S/C20H21FN2O2/c21-16-8-6-15(7-9-16)12-23-11-3-10-20(13-23)14-25-18-5-2-1-4-17(18)19(24)22-20/h1-2,4-9H,3,10-14H2,(H,22,24)
InChIKeyGKMHQPYUXBNJRQ-UHFFFAOYSA-N
XLogP2.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
CID 134795208
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 95799880
1'-(cyclohexylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
CID 134794729
1'-(naphthalen-1-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
CID 134794713
(3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92574801
1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
CID 134794243
CID 134794368
CID 134794368
1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one
CID 134793232
1'-[(4-fluorophenyl)methyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one
CID 134791874
1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one
CID 134798812
2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecane
CID 91111605
1'-(cyclopentanecarbonyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-piperidine]-5-one
CID 134795741

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one?
The IUPAC name of 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one (CID 134793510) is 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one.
What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one?
The canonical SMILES for 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one is O=C1NC2(CCCN(Cc3ccc(F)cc3)C2)COc2ccccc21.
What is the InChIKey of 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one?
The InChIKey is GKMHQPYUXBNJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c21-16-8-6-15(7-9-16)12-23-11-3-10-20(13-23)14-25-18-5-2-1-4-17(18)19(24)22-20/h1-2,4-9H,3,10-14H2,(H,22,24).
What are the key properties of 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one?
1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one has a molecular weight of 340.40 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one is sourced from PubChem (CID 134793510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).