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

C25H23N3O3 — CID 42688387

IUPAC[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C25H23N3O3/c1-30-19-11-12-20-23(17-19)31-22-10-6-5-9-21(22)26-24(20)27-13-15-28(16-14-27)25(29)18-7-3-2-4-8-18/h2-12,17H,13-16H2,1H3
InChIKeyBPMYZCXDAIDLEO-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.34
Rot. Bonds2

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

[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone (PubChem CID 42688387) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
PubChem CID42688387
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C25H23N3O3/c1-30-19-11-12-20-23(17-19)31-22-10-6-5-9-21(22)26-24(20)27-13-15-28(16-14-27)25(29)18-7-3-2-4-8-18/h2-12,17H,13-16H2,1H3
InChIKeyBPMYZCXDAIDLEO-UHFFFAOYSA-N
XLogP4.34
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688388
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688752
(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688577
N-benzyl-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689292
cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42875841
1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42688442
(3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688467
N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689300
[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 42875852
N-(4-chlorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689286
(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 46335352
(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688622

Frequently Asked Questions

What is the IUPAC name of [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone (CID 42688387) is [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone is COc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone?
The InChIKey is BPMYZCXDAIDLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-30-19-11-12-20-23(17-19)31-22-10-6-5-9-21(22)26-24(20)27-13-15-28(16-14-27)25(29)18-7-3-2-4-8-18/h2-12,17H,13-16H2,1H3.
What are the key properties of [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone?
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone has a molecular weight of 413.48 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 42688387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).