(4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone

C25H22FN3O3 — CID 42688840

IUPAC(4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
SMILESCOc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H22FN3O3/c1-31-22-8-4-5-19-23(22)32-21-7-3-2-6-20(21)27-24(19)28-13-15-29(16-14-28)25(30)17-9-11-18(26)12-10-17/h2-12H,13-16H2,1H3
InChIKeyNOWMFHHLFUFLBC-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.48
Rot. Bonds2

About (4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone

(4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone (PubChem CID 42688840) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
PubChem CID42688840
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name(4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
SMILESCOc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H22FN3O3/c1-31-22-8-4-5-19-23(22)32-21-7-3-2-6-20(21)27-24(19)28-13-15-29(16-14-28)25(30)17-9-11-18(26)12-10-17/h2-12H,13-16H2,1H3
InChIKeyNOWMFHHLFUFLBC-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

(3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688915
(4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688388
1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 42688847
[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688926
(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 46335352
1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 42688928
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387
(3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 42688888
10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine
CID 42689884
(4-fluorophenyl)-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688816
benzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
CID 93006649
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875976

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone (CID 42688840) is (4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone is COc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
The InChIKey is NOWMFHHLFUFLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-31-22-8-4-5-19-23(22)32-21-7-3-2-6-20(21)27-24(19)28-13-15-29(16-14-28)25(30)17-9-11-18(26)12-10-17/h2-12H,13-16H2,1H3.
What are the key properties of (4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
(4-fluorophenyl)-[4-(10-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-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 42688840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).