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

C29H33FN2O2 — CID 134794200

IUPAC5-[(2-ethoxyphenyl)methyl]-1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]
SMILESCCOc1ccccc1CN1CCC2(CCN(Cc3ccc(F)cc3)CC2)Oc2ccccc21
InChIInChI=1S/C29H33FN2O2/c1-2-33-27-9-5-3-7-24(27)22-32-20-17-29(34-28-10-6-4-8-26(28)32)15-18-31(19-16-29)21-23-11-13-25(30)14-12-23/h3-14H,2,15-22H2,1H3
InChIKeyKNZWJVVWRKRYON-UHFFFAOYSA-N
MW460.59 g/mol
LogP6.05
Rot. Bonds6

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

5-[(2-ethoxyphenyl)methyl]-1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine] (PubChem CID 134794200) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 5-[(2-ethoxyphenyl)methyl]-1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine].

Molecular Properties

Compound Name5-[(2-ethoxyphenyl)methyl]-1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]
PubChem CID134794200
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Name5-[(2-ethoxyphenyl)methyl]-1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]
SMILESCCOc1ccccc1CN1CCC2(CCN(Cc3ccc(F)cc3)CC2)Oc2ccccc21
InChIInChI=1S/C29H33FN2O2/c1-2-33-27-9-5-3-7-24(27)22-32-20-17-29(34-28-10-6-4-8-26(28)32)15-18-31(19-16-29)21-23-11-13-25(30)14-12-23/h3-14H,2,15-22H2,1H3
InChIKeyKNZWJVVWRKRYON-UHFFFAOYSA-N
XLogP6.05
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(2-ethoxyphenyl)methyl]-1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine] 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]-1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]?
The IUPAC name of 5-[(2-ethoxyphenyl)methyl]-1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine] (CID 134794200) is 5-[(2-ethoxyphenyl)methyl]-1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine].
What is the SMILES notation for 5-[(2-ethoxyphenyl)methyl]-1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]?
The canonical SMILES for 5-[(2-ethoxyphenyl)methyl]-1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine] is CCOc1ccccc1CN1CCC2(CCN(Cc3ccc(F)cc3)CC2)Oc2ccccc21.
What is the InChIKey of 5-[(2-ethoxyphenyl)methyl]-1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]?
The InChIKey is KNZWJVVWRKRYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O2/c1-2-33-27-9-5-3-7-24(27)22-32-20-17-29(34-28-10-6-4-8-26(28)32)15-18-31(19-16-29)21-23-11-13-25(30)14-12-23/h3-14H,2,15-22H2,1H3.
What are the key properties of 5-[(2-ethoxyphenyl)methyl]-1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]?
5-[(2-ethoxyphenyl)methyl]-1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine] has a molecular weight of 460.59 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethoxyphenyl)methyl]-1'-[(4-fluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine] is sourced from PubChem (CID 134794200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).