[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone

C26H27FN4O3 — CID 42169692

IUPAC[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
SMILESO=C(c1cc[n+]([O-])cc1)N1CCOc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2C1
InChIInChI=1S/C26H27FN4O3/c27-23-2-4-24(5-3-23)29-13-11-28(12-14-29)18-20-1-6-25-22(17-20)19-30(15-16-34-25)26(32)21-7-9-31(33)10-8-21/h1-10,17H,11-16,18-19H2
InChIKeyNWDOFSHZBHLUFK-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.82
Rot. Bonds4

About [7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone

[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone (PubChem CID 42169692) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is [7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone.

Molecular Properties

Compound Name[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
PubChem CID42169692
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
SMILESO=C(c1cc[n+]([O-])cc1)N1CCOc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2C1
InChIInChI=1S/C26H27FN4O3/c27-23-2-4-24(5-3-23)29-13-11-28(12-14-29)18-20-1-6-25-22(17-20)19-30(15-16-34-25)26(32)21-7-9-31(33)10-8-21/h1-10,17H,11-16,18-19H2
InChIKeyNWDOFSHZBHLUFK-UHFFFAOYSA-N
XLogP2.82
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfanylphenyl)methanone
CID 42331742
[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 42432210
[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3R)-oxolan-3-yl]methanone
CID 42171992
1-[4-[[4-(2-chloropyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 118755947
(4R)-4-[7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-thiazolidin-2-one
CID 42452825
[3-(3-fluorophenyl)phenyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 77093865
1-[4-[[4-(1H-indole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 126464489
[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 29255605
2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 121215418
(3-chlorothiophen-2-yl)-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 30852393
1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 26345264
N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide
CID 166413474

Frequently Asked Questions

What is the IUPAC name of [7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The IUPAC name of [7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone (CID 42169692) is [7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone.
What is the SMILES notation for [7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The canonical SMILES for [7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone is O=C(c1cc[n+]([O-])cc1)N1CCOc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2C1.
What is the InChIKey of [7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The InChIKey is NWDOFSHZBHLUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c27-23-2-4-24(5-3-23)29-13-11-28(12-14-29)18-20-1-6-25-22(17-20)19-30(15-16-34-25)26(32)21-7-9-31(33)10-8-21/h1-10,17H,11-16,18-19H2.
What are the key properties of [7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone has a molecular weight of 462.53 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone is sourced from PubChem (CID 42169692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).