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

C26H24ClN3O3 — CID 42688622

IUPAC(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc2c(c1)C(N1CCCN(C(=O)c3ccccc3Cl)CC1)=Nc1ccccc1O2
InChIInChI=1S/C26H24ClN3O3/c1-32-18-11-12-23-20(17-18)25(28-22-9-4-5-10-24(22)33-23)29-13-6-14-30(16-15-29)26(31)19-7-2-3-8-21(19)27/h2-5,7-12,17H,6,13-16H2,1H3
InChIKeyMBRDSPQHACSRII-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.38
Rot. Bonds2

About (2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone

(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 42688622) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
PubChem CID42688622
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc2c(c1)C(N1CCCN(C(=O)c3ccccc3Cl)CC1)=Nc1ccccc1O2
InChIInChI=1S/C26H24ClN3O3/c1-32-18-11-12-23-20(17-18)25(28-22-9-4-5-10-24(22)33-23)29-13-6-14-30(16-15-29)26(31)19-7-2-3-8-21(19)27/h2-5,7-12,17H,6,13-16H2,1H3
InChIKeyMBRDSPQHACSRII-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

(2,6-difluorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688650
(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688577
cyclopropyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688563
[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688747
cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688562
cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42875841
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387
(2-fluorophenyl)-[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688542
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688752
(2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688686
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 42688823
(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 (2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone (CID 42688622) is (2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone is COc1ccc2c(c1)C(N1CCCN(C(=O)c3ccccc3Cl)CC1)=Nc1ccccc1O2.
What is the InChIKey of (2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MBRDSPQHACSRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-32-18-11-12-23-20(17-18)25(28-22-9-4-5-10-24(22)33-23)29-13-6-14-30(16-15-29)26(31)19-7-2-3-8-21(19)27/h2-5,7-12,17H,6,13-16H2,1H3.
What are the key properties of (2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone?
(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-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 (2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 42688622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).