5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one

C23H26FN3O4 — CID 24548053

IUPAC5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCOc1ccc(CN2CCN(C(=O)CN3C(=O)CCOc4ccccc43)CC2)cc1F
InChIInChI=1S/C23H26FN3O4/c1-30-20-7-6-17(14-18(20)24)15-25-9-11-26(12-10-25)23(29)16-27-19-4-2-3-5-21(19)31-13-8-22(27)28/h2-7,14H,8-13,15-16H2,1H3
InChIKeyDWDKXWYLAWHBLE-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.29
Rot. Bonds5

About 5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one

5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 24548053) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is 5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID24548053
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCOc1ccc(CN2CCN(C(=O)CN3C(=O)CCOc4ccccc43)CC2)cc1F
InChIInChI=1S/C23H26FN3O4/c1-30-20-7-6-17(14-18(20)24)15-25-9-11-26(12-10-25)23(29)16-27-19-4-2-3-5-21(19)31-13-8-22(27)28/h2-7,14H,8-13,15-16H2,1H3
InChIKeyDWDKXWYLAWHBLE-UHFFFAOYSA-N
XLogP2.29
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9041546
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
5-(2-morpholin-4-yl-2-oxoethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 18105390
5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9183703
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 86885851
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 56809976
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9269238
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9204510
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 18200648
N-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 24548040

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one (CID 24548053) is 5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one is COc1ccc(CN2CCN(C(=O)CN3C(=O)CCOc4ccccc43)CC2)cc1F.
What is the InChIKey of 5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is DWDKXWYLAWHBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-30-20-7-6-17(14-18(20)24)15-25-9-11-26(12-10-25)23(29)16-27-19-4-2-3-5-21(19)31-13-8-22(27)28/h2-7,14H,8-13,15-16H2,1H3.
What are the key properties of 5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 427.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 24548053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).