1'-[2-(4-fluorophenyl)acetyl]-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one

C27H25FN2O3 — CID 134793042

IUPAC1'-[2-(4-fluorophenyl)acetyl]-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC2(CC1)CC(=O)N(c1ccccc1)c1ccccc1O2
InChIInChI=1S/C27H25FN2O3/c28-21-12-10-20(11-13-21)18-25(31)29-16-14-27(15-17-29)19-26(32)30(22-6-2-1-3-7-22)23-8-4-5-9-24(23)33-27/h1-13H,14-19H2
InChIKeyHPYUFBVUUBFZNI-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.88
Rot. Bonds3

About 1'-[2-(4-fluorophenyl)acetyl]-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one

1'-[2-(4-fluorophenyl)acetyl]-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one (PubChem CID 134793042) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 1'-[2-(4-fluorophenyl)acetyl]-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(4-fluorophenyl)acetyl]-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one
PubChem CID134793042
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name1'-[2-(4-fluorophenyl)acetyl]-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC2(CC1)CC(=O)N(c1ccccc1)c1ccccc1O2
InChIInChI=1S/C27H25FN2O3/c28-21-12-10-20(11-13-21)18-25(31)29-16-14-27(15-17-29)19-26(32)30(22-6-2-1-3-7-22)23-8-4-5-9-24(23)33-27/h1-13H,14-19H2
InChIKeyHPYUFBVUUBFZNI-UHFFFAOYSA-N
XLogP4.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4-fluorophenyl)acetyl]-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-(4-fluorophenyl)acetyl]-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one (CID 134793042) is 1'-[2-(4-fluorophenyl)acetyl]-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(4-fluorophenyl)acetyl]-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(4-fluorophenyl)acetyl]-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one is O=C(Cc1ccc(F)cc1)N1CCC2(CC1)CC(=O)N(c1ccccc1)c1ccccc1O2.
What is the InChIKey of 1'-[2-(4-fluorophenyl)acetyl]-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one?
The InChIKey is HPYUFBVUUBFZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c28-21-12-10-20(11-13-21)18-25(31)29-16-14-27(15-17-29)19-26(32)30(22-6-2-1-3-7-22)23-8-4-5-9-24(23)33-27/h1-13H,14-19H2.
What are the key properties of 1'-[2-(4-fluorophenyl)acetyl]-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one?
1'-[2-(4-fluorophenyl)acetyl]-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one has a molecular weight of 444.51 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4-fluorophenyl)acetyl]-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one is sourced from PubChem (CID 134793042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).