(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone

C25H22ClN3O3 — CID 42688577

IUPAC(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)c3cccc(Cl)c3)CC1)=Nc1ccccc1O2
InChIInChI=1S/C25H22ClN3O3/c1-31-19-9-10-22-20(16-19)24(27-21-7-2-3-8-23(21)32-22)28-11-13-29(14-12-28)25(30)17-5-4-6-18(26)15-17/h2-10,15-16H,11-14H2,1H3
InChIKeyMJZWHCPYORULFW-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.99
Rot. Bonds2

About (3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone

(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone (PubChem CID 42688577) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
PubChem CID42688577
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)c3cccc(Cl)c3)CC1)=Nc1ccccc1O2
InChIInChI=1S/C25H22ClN3O3/c1-31-19-9-10-22-20(16-19)24(27-21-7-2-3-8-23(21)32-22)28-11-13-29(14-12-28)25(30)17-5-4-6-18(26)15-17/h2-10,15-16H,11-14H2,1H3
InChIKeyMJZWHCPYORULFW-UHFFFAOYSA-N
XLogP4.99
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688752
(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688622
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387
(2,6-difluorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688650
cyclopropyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688563
(3-chlorophenyl)-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42875910
(4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688388
cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688562
(4-fluorophenyl)-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688816
[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42689049
[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93006290
(3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688467

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone (CID 42688577) is (3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone is COc1ccc2c(c1)C(N1CCN(C(=O)c3cccc(Cl)c3)CC1)=Nc1ccccc1O2.
What is the InChIKey of (3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
The InChIKey is MJZWHCPYORULFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-31-19-9-10-22-20(16-19)24(27-21-7-2-3-8-23(21)32-22)28-11-13-29(14-12-28)25(30)17-5-4-6-18(26)15-17/h2-10,15-16H,11-14H2,1H3.
What are the key properties of (3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone has a molecular weight of 447.92 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 42688577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).