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

C28H29FN2O2 — CID 134795294

IUPAC(2-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
SMILESO=C(c1ccccc1F)N1CCC2(CC1)CCN(CCc1ccccc1)c1ccccc1O2
InChIInChI=1S/C28H29FN2O2/c29-24-11-5-4-10-23(24)27(32)31-20-16-28(17-21-31)15-19-30(18-14-22-8-2-1-3-9-22)25-12-6-7-13-26(25)33-28/h1-13H,14-21H2
InChIKeyDWTMVWNQTVZGFC-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.33
Rot. Bonds4

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

(2-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone (PubChem CID 134795294) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is (2-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
PubChem CID134795294
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC Name(2-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
SMILESO=C(c1ccccc1F)N1CCC2(CC1)CCN(CCc1ccccc1)c1ccccc1O2
InChIInChI=1S/C28H29FN2O2/c29-24-11-5-4-10-23(24)27(32)31-20-16-28(17-21-31)15-19-30(18-14-22-8-2-1-3-9-22)25-12-6-7-13-26(25)33-28/h1-13H,14-21H2
InChIKeyDWTMVWNQTVZGFC-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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Related Compounds

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CID 15139
Mazapertine
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10-Propyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453917
10-Isopropyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
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(2R)-1-(azepan-1-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 9803032
Azepan-1-yl-{3-[4-(2-methoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 10811379
Azepan-1-yl-{3-[4-(2-ethoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 10835967
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
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3-Fluoro-10-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzoxazepin-6-one
CID 11569025
Azepan-1-yl-{3-[4-(2-isopropoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 11797167

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone (CID 134795294) is (2-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone is O=C(c1ccccc1F)N1CCC2(CC1)CCN(CCc1ccccc1)c1ccccc1O2.
What is the InChIKey of (2-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The InChIKey is DWTMVWNQTVZGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O2/c29-24-11-5-4-10-23(24)27(32)31-20-16-28(17-21-31)15-19-30(18-14-22-8-2-1-3-9-22)25-12-6-7-13-26(25)33-28/h1-13H,14-21H2.
What are the key properties of (2-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
(2-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 (2-fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 134795294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).