2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone

C27H26FN3O3 — CID 42875838

IUPAC2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)Cc2ccc(F)cc2)C(C)C1
InChIInChI=1S/C27H26FN3O3/c1-18-17-30(13-14-31(18)26(32)15-19-7-9-20(28)10-8-19)27-22-12-11-21(33-2)16-25(22)34-24-6-4-3-5-23(24)29-27/h3-12,16,18H,13-15,17H2,1-2H3
InChIKeyZODQVLVYGIBKPM-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.79
Rot. Bonds3

About 2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone (PubChem CID 42875838) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
PubChem CID42875838
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)Cc2ccc(F)cc2)C(C)C1
InChIInChI=1S/C27H26FN3O3/c1-18-17-30(13-14-31(18)26(32)15-19-7-9-20(28)10-8-19)27-22-12-11-21(33-2)16-25(22)34-24-6-4-3-5-23(24)29-27/h3-12,16,18H,13-15,17H2,1-2H3
InChIKeyZODQVLVYGIBKPM-UHFFFAOYSA-N
XLogP4.79
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 93006515
2-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 93006717
2-(3-methoxyphenyl)-1-[(2S)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 93006718
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93006479
1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42688442
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 42875833
1-[(2R)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 93006453
(2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 42688428
1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 42688473
(4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688388
(2-fluorophenyl)-[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 42688520
benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
CID 93006496

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone (CID 42875838) is 2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone is COc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)Cc2ccc(F)cc2)C(C)C1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone?
The InChIKey is ZODQVLVYGIBKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-18-17-30(13-14-31(18)26(32)15-19-7-9-20(28)10-8-19)27-22-12-11-21(33-2)16-25(22)34-24-6-4-3-5-23(24)29-27/h3-12,16,18H,13-15,17H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone has a molecular weight of 459.52 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 42875838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).