2-(4-fluorophenyl)-1-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone

C29H31FN2O2 — CID 134795500

IUPAC2-(4-fluorophenyl)-1-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCC2(CC1)CCN(CCc1ccccc1)c1ccccc1O2
InChIInChI=1S/C29H31FN2O2/c30-25-12-10-24(11-13-25)22-28(33)32-20-16-29(17-21-32)15-19-31(18-14-23-6-2-1-3-7-23)26-8-4-5-9-27(26)34-29/h1-13H,14-22H2
InChIKeyUZAXTHZWLIKLFQ-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.26
Rot. Bonds5

About 2-(4-fluorophenyl)-1-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone

2-(4-fluorophenyl)-1-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone (PubChem CID 134795500) has the molecular formula C29H31FN2O2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone
PubChem CID134795500
Molecular FormulaC29H31FN2O2
Molecular Weight458.58 g/mol
Exact Mass458.24
IUPAC Name2-(4-fluorophenyl)-1-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCC2(CC1)CCN(CCc1ccccc1)c1ccccc1O2
InChIInChI=1S/C29H31FN2O2/c30-25-12-10-24(11-13-25)22-28(33)32-20-16-29(17-21-32)15-19-31(18-14-23-6-2-1-3-7-23)26-8-4-5-9-27(26)34-29/h1-13H,14-22H2
InChIKeyUZAXTHZWLIKLFQ-UHFFFAOYSA-N
XLogP5.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone (CID 134795500) is 2-(4-fluorophenyl)-1-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone is O=C(Cc1ccc(F)cc1)N1CCC2(CC1)CCN(CCc1ccccc1)c1ccccc1O2.
What is the InChIKey of 2-(4-fluorophenyl)-1-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone?
The InChIKey is UZAXTHZWLIKLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O2/c30-25-12-10-24(11-13-25)22-28(33)32-20-16-29(17-21-32)15-19-31(18-14-23-6-2-1-3-7-23)26-8-4-5-9-27(26)34-29/h1-13H,14-22H2.
What are the key properties of 2-(4-fluorophenyl)-1-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone?
2-(4-fluorophenyl)-1-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone has a molecular weight of 458.58 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 134795500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).