(4-fluorophenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone

C23H27FN2O2 — CID 134791678

IUPAC(4-fluorophenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone
SMILESCCCN1CCC2(CCN(C(=O)c3ccc(F)cc3)CC2)Oc2ccccc21
InChIInChI=1S/C23H27FN2O2/c1-2-14-25-15-11-23(28-21-6-4-3-5-20(21)25)12-16-26(17-13-23)22(27)18-7-9-19(24)10-8-18/h3-10H,2,11-17H2,1H3
InChIKeyVJGAFPBUHXEYAG-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.50
Rot. Bonds3

About (4-fluorophenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone

(4-fluorophenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone (PubChem CID 134791678) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is (4-fluorophenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone
PubChem CID134791678
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name(4-fluorophenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone
SMILESCCCN1CCC2(CCN(C(=O)c3ccc(F)cc3)CC2)Oc2ccccc21
InChIInChI=1S/C23H27FN2O2/c1-2-14-25-15-11-23(28-21-6-4-3-5-20(21)25)12-16-26(17-13-23)22(27)18-7-9-19(24)10-8-18/h3-10H,2,11-17H2,1H3
InChIKeyVJGAFPBUHXEYAG-UHFFFAOYSA-N
XLogP4.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (4-fluorophenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone (CID 134791678) is (4-fluorophenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (4-fluorophenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (4-fluorophenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone is CCCN1CCC2(CCN(C(=O)c3ccc(F)cc3)CC2)Oc2ccccc21.
What is the InChIKey of (4-fluorophenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone?
The InChIKey is VJGAFPBUHXEYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-2-14-25-15-11-23(28-21-6-4-3-5-20(21)25)12-16-26(17-13-23)22(27)18-7-9-19(24)10-8-18/h3-10H,2,11-17H2,1H3.
What are the key properties of (4-fluorophenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone?
(4-fluorophenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone has a molecular weight of 382.48 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 134791678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).