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

C29H31FN2O3 — CID 134795545

IUPAC[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-(2-fluorophenyl)methanone
SMILESCCOc1ccccc1CN1CCC2(CCN(C(=O)c3ccccc3F)CC2)Oc2ccccc21
InChIInChI=1S/C29H31FN2O3/c1-2-34-26-13-7-3-9-22(26)21-32-20-17-29(35-27-14-8-6-12-25(27)32)15-18-31(19-16-29)28(33)23-10-4-5-11-24(23)30/h3-14H,2,15-21H2,1H3
InChIKeyJLDWSKQJPOEBRX-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.69
Rot. Bonds5

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

[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-(2-fluorophenyl)methanone (PubChem CID 134795545) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is [5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-(2-fluorophenyl)methanone
PubChem CID134795545
Molecular FormulaC29H31FN2O3
Molecular Weight474.58 g/mol
Exact Mass474.23
IUPAC Name[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-(2-fluorophenyl)methanone
SMILESCCOc1ccccc1CN1CCC2(CCN(C(=O)c3ccccc3F)CC2)Oc2ccccc21
InChIInChI=1S/C29H31FN2O3/c1-2-34-26-13-7-3-9-22(26)21-32-20-17-29(35-27-14-8-6-12-25(27)32)15-18-31(19-16-29)28(33)23-10-4-5-11-24(23)30/h3-14H,2,15-21H2,1H3
InChIKeyJLDWSKQJPOEBRX-UHFFFAOYSA-N
XLogP5.69
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-(2-fluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-(2-fluorophenyl)methanone (CID 134795545) is [5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-(2-fluorophenyl)methanone is CCOc1ccccc1CN1CCC2(CCN(C(=O)c3ccccc3F)CC2)Oc2ccccc21.
What is the InChIKey of [5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-(2-fluorophenyl)methanone?
The InChIKey is JLDWSKQJPOEBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-2-34-26-13-7-3-9-22(26)21-32-20-17-29(35-27-14-8-6-12-25(27)32)15-18-31(19-16-29)28(33)23-10-4-5-11-24(23)30/h3-14H,2,15-21H2,1H3.
What are the key properties of [5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-(2-fluorophenyl)methanone?
[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-(2-fluorophenyl)methanone has a molecular weight of 474.58 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 134795545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).