(3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone

C26H24ClN3O3 — CID 42688888

IUPAC(3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
SMILESCOc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)c2cccc(Cl)c2)C(C)C1
InChIInChI=1S/C26H24ClN3O3/c1-17-16-29(13-14-30(17)26(31)18-7-5-8-19(27)15-18)25-20-9-6-12-23(32-2)24(20)33-22-11-4-3-10-21(22)28-25/h3-12,15,17H,13-14,16H2,1-2H3
InChIKeyOEGZWZHDIYVCGS-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.38
Rot. Bonds2

About (3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone

(3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone (PubChem CID 42688888) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
PubChem CID42688888
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name(3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
SMILESCOc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)c2cccc(Cl)c2)C(C)C1
InChIInChI=1S/C26H24ClN3O3/c1-17-16-29(13-14-30(17)26(31)18-7-5-8-19(27)15-18)25-20-9-6-12-23(32-2)24(20)33-22-11-4-3-10-21(22)28-25/h3-12,15,17H,13-14,16H2,1-2H3
InChIKeyOEGZWZHDIYVCGS-UHFFFAOYSA-N
XLogP5.38
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93006290
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875976
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42689540
benzyl (2R)-4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
CID 93006649
10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 42689875
6-[4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-10-methoxybenzo[b][1,4]benzoxazepine
CID 42689876
(4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688840
(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688577
(4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 93006373
(3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688915
[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42688607
4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875936

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone (CID 42688888) is (3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone is COc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)c2cccc(Cl)c2)C(C)C1.
What is the InChIKey of (3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone?
The InChIKey is OEGZWZHDIYVCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-17-16-29(13-14-30(17)26(31)18-7-5-8-19(27)15-18)25-20-9-6-12-23(32-2)24(20)33-22-11-4-3-10-21(22)28-25/h3-12,15,17H,13-14,16H2,1-2H3.
What are the key properties of (3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone?
(3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone has a molecular weight of 461.95 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 42688888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).