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

C28H29FN2O2 — CID 134793294

IUPAC(4-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCC2(CC1)CCN(CCc1ccccc1)c1ccccc1O2
InChIInChI=1S/C28H29FN2O2/c29-24-12-10-23(11-13-24)27(32)31-20-16-28(17-21-31)15-19-30(18-14-22-6-2-1-3-7-22)25-8-4-5-9-26(25)33-28/h1-13H,14-21H2
InChIKeyWDXZXNUANSHQMW-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.33
Rot. Bonds4

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

(4-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone (PubChem CID 134793294) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is (4-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
PubChem CID134793294
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC Name(4-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCC2(CC1)CCN(CCc1ccccc1)c1ccccc1O2
InChIInChI=1S/C28H29FN2O2/c29-24-12-10-23(11-13-24)27(32)31-20-16-28(17-21-31)15-19-30(18-14-22-6-2-1-3-7-22)25-8-4-5-9-26(25)33-28/h1-13H,14-21H2
InChIKeyWDXZXNUANSHQMW-UHFFFAOYSA-N
XLogP5.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone (CID 134793294) is (4-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone is O=C(c1ccc(F)cc1)N1CCC2(CC1)CCN(CCc1ccccc1)c1ccccc1O2.
What is the InChIKey of (4-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The InChIKey is WDXZXNUANSHQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O2/c29-24-12-10-23(11-13-24)27(32)31-20-16-28(17-21-31)15-19-30(18-14-22-6-2-1-3-7-22)25-8-4-5-9-26(25)33-28/h1-13H,14-21H2.
What are the key properties of (4-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
(4-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone has a molecular weight of 444.55 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 134793294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).