(4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone

C25H22FN3O3 — CID 42688388

IUPAC(4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H22FN3O3/c1-31-19-10-11-20-23(16-19)32-22-5-3-2-4-21(22)27-24(20)28-12-14-29(15-13-28)25(30)17-6-8-18(26)9-7-17/h2-11,16H,12-15H2,1H3
InChIKeyJAQCAIZXGXAMOR-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.48
Rot. Bonds2

About (4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone

(4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone (PubChem CID 42688388) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
PubChem CID42688388
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name(4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H22FN3O3/c1-31-19-10-11-20-23(16-19)32-22-5-3-2-4-21(22)27-24(20)28-12-14-29(15-13-28)25(30)17-6-8-18(26)9-7-17/h2-11,16H,12-15H2,1H3
InChIKeyJAQCAIZXGXAMOR-UHFFFAOYSA-N
XLogP4.48
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387
N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689300
(4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688840
(4-fluorophenyl)-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688816
(3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688467
cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42875841
[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 42875852
(2,6-difluorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688650
(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688577
1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42688442
N-benzyl-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689292
(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 46335352

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone (CID 42688388) is (4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone is COc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
The InChIKey is JAQCAIZXGXAMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-31-19-10-11-20-23(16-19)32-22-5-3-2-4-21(22)27-24(20)28-12-14-29(15-13-28)25(30)17-6-8-18(26)9-7-17/h2-11,16H,12-15H2,1H3.
What are the key properties of (4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
(4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone has a molecular weight of 431.47 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 42688388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).