1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone

C28H29N3O4 — CID 42688442

IUPAC1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(C3=Nc4ccccc4Oc4cc(OC)ccc43)CC2)cc1
InChIInChI=1S/C28H29N3O4/c1-33-21-10-8-20(9-11-21)18-27(32)30-14-5-15-31(17-16-30)28-23-13-12-22(34-2)19-26(23)35-25-7-4-3-6-24(25)29-28/h3-4,6-13,19H,5,14-18H2,1-2H3
InChIKeyHXQOVIQRTPRIDB-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.66
Rot. Bonds4

About 1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone

1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 42688442) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID42688442
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(C3=Nc4ccccc4Oc4cc(OC)ccc43)CC2)cc1
InChIInChI=1S/C28H29N3O4/c1-33-21-10-8-20(9-11-21)18-27(32)30-14-5-15-31(17-16-30)28-23-13-12-22(34-2)19-26(23)35-25-7-4-3-6-24(25)29-28/h3-4,6-13,19H,5,14-18H2,1-2H3
InChIKeyHXQOVIQRTPRIDB-UHFFFAOYSA-N
XLogP4.66
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42875841
2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 42689010
1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 42688928
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387
N-benzyl-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689292
2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
CID 42875838
2-(4-fluorophenyl)-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]ethanone
CID 42688742
(4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688388
4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42689319
N-(4-chlorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689286
(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688622
N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689300

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone (CID 42688442) is 1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCN(C3=Nc4ccccc4Oc4cc(OC)ccc43)CC2)cc1.
What is the InChIKey of 1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is HXQOVIQRTPRIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-33-21-10-8-20(9-11-21)18-27(32)30-14-5-15-31(17-16-30)28-23-13-12-22(34-2)19-26(23)35-25-7-4-3-6-24(25)29-28/h3-4,6-13,19H,5,14-18H2,1-2H3.
What are the key properties of 1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 471.56 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 42688442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).