1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone

C28H29N3O4 — CID 42688928

IUPAC1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCCN(C3=Nc4ccccc4Oc4c(OC)cccc43)CC2)c1
InChIInChI=1S/C28H29N3O4/c1-33-21-9-5-8-20(18-21)19-26(32)30-14-7-15-31(17-16-30)28-22-10-6-13-25(34-2)27(22)35-24-12-4-3-11-23(24)29-28/h3-6,8-13,18H,7,14-17,19H2,1-2H3
InChIKeyIKOSDVWJEUDKPT-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.66
Rot. Bonds4

About 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone

1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 42688928) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID42688928
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCCN(C3=Nc4ccccc4Oc4c(OC)cccc43)CC2)c1
InChIInChI=1S/C28H29N3O4/c1-33-21-9-5-8-20(18-21)19-26(32)30-14-7-15-31(17-16-30)28-22-10-6-13-25(34-2)27(22)35-24-12-4-3-11-23(24)29-28/h3-6,8-13,18H,7,14-17,19H2,1-2H3
InChIKeyIKOSDVWJEUDKPT-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

2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 42689010
(3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688915
1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42688442
1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 42688847
[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688926
10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine
CID 42689884
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 93006515
2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 42685307
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875976
2-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 93006717
2-(3-methoxyphenyl)-1-[(2S)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 93006718
4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 42875915

Frequently Asked Questions

What is the IUPAC name of 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone (CID 42688928) is 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCCN(C3=Nc4ccccc4Oc4c(OC)cccc43)CC2)c1.
What is the InChIKey of 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is IKOSDVWJEUDKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-33-21-9-5-8-20(18-21)19-26(32)30-14-7-15-31(17-16-30)28-22-10-6-13-25(34-2)27(22)35-24-12-4-3-11-23(24)29-28/h3-6,8-13,18H,7,14-17,19H2,1-2H3.
What are the key properties of 1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-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-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 42688928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).