(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone

C25H23N3O2 — CID 46335352

IUPAC(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)cc1
InChIInChI=1S/C25H23N3O2/c1-18-10-12-19(13-11-18)25(29)28-16-14-27(15-17-28)24-20-6-2-4-8-22(20)30-23-9-5-3-7-21(23)26-24/h2-13H,14-17H2,1H3
InChIKeyCLTDPAXUMVOCKC-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.64
Rot. Bonds1

About (4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone

(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone (PubChem CID 46335352) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone
PubChem CID46335352
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)cc1
InChIInChI=1S/C25H23N3O2/c1-18-10-12-19(13-11-18)25(29)28-16-14-27(15-17-28)24-20-6-2-4-8-22(20)30-23-9-5-3-7-21(23)26-24/h2-13H,14-17H2,1H3
InChIKeyCLTDPAXUMVOCKC-UHFFFAOYSA-N
XLogP4.64
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42689049
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387
1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone
CID 167859936
(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
(4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688840
4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 46335361
4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide
CID 166248279
6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 70036913
(3-chlorophenyl)-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42875910
(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688577
(4-fluorophenyl)-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688816

Frequently Asked Questions

What is the IUPAC name of (4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone?
The IUPAC name of (4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone (CID 46335352) is (4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)cc1.
What is the InChIKey of (4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone?
The InChIKey is CLTDPAXUMVOCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-18-10-12-19(13-11-18)25(29)28-16-14-27(15-17-28)24-20-6-2-4-8-22(20)30-23-9-5-3-7-21(23)26-24/h2-13H,14-17H2,1H3.
What are the key properties of (4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone?
(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone has a molecular weight of 397.48 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 46335352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).