[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

C24H26FN5O3 — CID 42432210

IUPAC[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
SMILESCc1nonc1C(=O)N1CCOc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2C1
InChIInChI=1S/C24H26FN5O3/c1-17-23(27-33-26-17)24(31)30-12-13-32-22-7-2-18(14-19(22)16-30)15-28-8-10-29(11-9-28)21-5-3-20(25)4-6-21/h2-7,14H,8-13,15-16H2,1H3
InChIKeyYRDOTCKIIMOYOQ-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.87
Rot. Bonds4

About [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

[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 (PubChem CID 42432210) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID42432210
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name[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
SMILESCc1nonc1C(=O)N1CCOc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2C1
InChIInChI=1S/C24H26FN5O3/c1-17-23(27-33-26-17)24(31)30-12-13-32-22-7-2-18(14-19(22)16-30)15-28-8-10-29(11-9-28)21-5-3-20(25)4-6-21/h2-7,14H,8-13,15-16H2,1H3
InChIKeyYRDOTCKIIMOYOQ-UHFFFAOYSA-N
XLogP2.87
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 42169692
[7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 42339947
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 71691416
[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3R)-oxolan-3-yl]methanone
CID 42171992
(5-methyl-1,2-oxazol-3-yl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 118756899
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-chlorothiophen-2-yl)-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 30852393
[7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 118756027
1-[4-[[4-(1H-indole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 126464489
2-(4-methylsulfanylphenyl)-1-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 29152576

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]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1nonc1C(=O)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]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone?
The InChIKey is YRDOTCKIIMOYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-17-23(27-33-26-17)24(31)30-12-13-32-22-7-2-18(14-19(22)16-30)15-28-8-10-29(11-9-28)21-5-3-20(25)4-6-21/h2-7,14H,8-13,15-16H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 451.50 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone is sourced from PubChem (CID 42432210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).