2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide

C26H25N3O3 — CID 42685307

IUPAC2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide
SMILESCOc1cccc(CC(=O)Nc2ccc3c(c2)C(N2CCCC2)=Nc2ccccc2O3)c1
InChIInChI=1S/C26H25N3O3/c1-31-20-8-6-7-18(15-20)16-25(30)27-19-11-12-23-21(17-19)26(29-13-4-5-14-29)28-22-9-2-3-10-24(22)32-23/h2-3,6-12,15,17H,4-5,13-14,16H2,1H3,(H,27,30)
InChIKeyWHZWAHIAPBYDMH-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.16
Rot. Bonds4

About 2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide

2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide (PubChem CID 42685307) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide
PubChem CID42685307
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide
SMILESCOc1cccc(CC(=O)Nc2ccc3c(c2)C(N2CCCC2)=Nc2ccccc2O3)c1
InChIInChI=1S/C26H25N3O3/c1-31-20-8-6-7-18(15-20)16-25(30)27-19-11-12-23-21(17-19)26(29-13-4-5-14-29)28-22-9-2-3-10-24(22)32-23/h2-3,6-12,15,17H,4-5,13-14,16H2,1H3,(H,27,30)
InChIKeyWHZWAHIAPBYDMH-UHFFFAOYSA-N
XLogP5.16
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate
CID 42685305
N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide
CID 42685294
2-(3-methoxyphenyl)-1-[4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 42689010
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 93006515
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
1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 42688928
N-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide
CID 42685514
cyclopropyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688563
cyclohexyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688562
(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688622
6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine
CID 42688090

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide?
The IUPAC name of 2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide (CID 42685307) is 2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide.
What is the SMILES notation for 2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide?
The canonical SMILES for 2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide is COc1cccc(CC(=O)Nc2ccc3c(c2)C(N2CCCC2)=Nc2ccccc2O3)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide?
The InChIKey is WHZWAHIAPBYDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-31-20-8-6-7-18(15-20)16-25(30)27-19-11-12-23-21(17-19)26(29-13-4-5-14-29)28-22-9-2-3-10-24(22)32-23/h2-3,6-12,15,17H,4-5,13-14,16H2,1H3,(H,27,30).
What are the key properties of 2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide?
2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide has a molecular weight of 427.50 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide is sourced from PubChem (CID 42685307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).