(2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone

C25H23ClN4O3 — CID 42688428

IUPAC(2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)c2cccnc2Cl)C(C)C1
InChIInChI=1S/C25H23ClN4O3/c1-16-15-29(12-13-30(16)25(31)19-6-5-11-27-23(19)26)24-18-10-9-17(32-2)14-22(18)33-21-8-4-3-7-20(21)28-24/h3-11,14,16H,12-13,15H2,1-2H3
InChIKeySCGOEIFPIGJSCR-UHFFFAOYSA-N
MW462.94 g/mol
LogP4.77
Rot. Bonds2

About (2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone

(2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone (PubChem CID 42688428) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
PubChem CID42688428
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Name(2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)c2cccnc2Cl)C(C)C1
InChIInChI=1S/C25H23ClN4O3/c1-16-15-29(12-13-30(16)25(31)19-6-5-11-27-23(19)26)24-18-10-9-17(32-2)14-22(18)33-21-8-4-3-7-20(21)28-24/h3-11,14,16H,12-13,15H2,1-2H3
InChIKeySCGOEIFPIGJSCR-UHFFFAOYSA-N
XLogP4.77
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 42875833
(2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688360
(2-fluorophenyl)-[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 42688520
[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93006290
2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
CID 42875838
6-[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine
CID 93006996
[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42688607
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93006479
benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
CID 93006496
4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875936
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 93006515
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone (CID 42688428) is (2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone is COc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)c2cccnc2Cl)C(C)C1.
What is the InChIKey of (2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone?
The InChIKey is SCGOEIFPIGJSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c1-16-15-29(12-13-30(16)25(31)19-6-5-11-27-23(19)26)24-18-10-9-17(32-2)14-22(18)33-21-8-4-3-7-20(21)28-24/h3-11,14,16H,12-13,15H2,1-2H3.
What are the key properties of (2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone?
(2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone has a molecular weight of 462.94 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 42688428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).