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

C25H30FN3O3 — CID 42171992

IUPAC[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3R)-oxolan-3-yl]methanone
SMILESO=C([C@@H]1CCOC1)N1CCOc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2C1
InChIInChI=1S/C25H30FN3O3/c26-22-2-4-23(5-3-22)28-10-8-27(9-11-28)16-19-1-6-24-21(15-19)17-29(12-14-32-24)25(30)20-7-13-31-18-20/h1-6,15,20H,7-14,16-18H2/t20-/m1/s1
InChIKeyYNXVNGPHRKKLIP-HXUWFJFHSA-N
MW439.53 g/mol
LogP2.91
Rot. Bonds4

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

[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3R)-oxolan-3-yl]methanone (PubChem CID 42171992) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is [7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3R)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3R)-oxolan-3-yl]methanone
PubChem CID42171992
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3R)-oxolan-3-yl]methanone
SMILESO=C([C@@H]1CCOC1)N1CCOc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2C1
InChIInChI=1S/C25H30FN3O3/c26-22-2-4-23(5-3-22)28-10-8-27(9-11-28)16-19-1-6-24-21(15-19)17-29(12-14-32-24)25(30)20-7-13-31-18-20/h1-6,15,20H,7-14,16-18H2/t20-/m1/s1
InChIKeyYNXVNGPHRKKLIP-HXUWFJFHSA-N
XLogP2.91
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 42169692
[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
(4R)-4-[7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-thiazolidin-2-one
CID 42452825
1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 26345264
3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 45191684
[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 45014849
N-hydroxy-4-(oxolane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440159
2-(4-methylsulfanylphenyl)-1-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 29152576
oxolan-3-yl-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 51126733
[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 165435209
3-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroinden-1-one
CID 126463787

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]-[(3R)-oxolan-3-yl]methanone?
The IUPAC name of [7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3R)-oxolan-3-yl]methanone (CID 42171992) is [7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3R)-oxolan-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]-[(3R)-oxolan-3-yl]methanone?
The canonical SMILES for [7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3R)-oxolan-3-yl]methanone is O=C([C@@H]1CCOC1)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]-[(3R)-oxolan-3-yl]methanone?
The InChIKey is YNXVNGPHRKKLIP-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30FN3O3/c26-22-2-4-23(5-3-22)28-10-8-27(9-11-28)16-19-1-6-24-21(15-19)17-29(12-14-32-24)25(30)20-7-13-31-18-20/h1-6,15,20H,7-14,16-18H2/t20-/m1/s1.
What are the key properties of [7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3R)-oxolan-3-yl]methanone?
[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3R)-oxolan-3-yl]methanone has a molecular weight of 439.53 g/mol, XLogP of 2.91, 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]-[(3R)-oxolan-3-yl]methanone is sourced from PubChem (CID 42171992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).