1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone

C24H29N3O2 — CID 91912126

IUPAC1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone
SMILESCCN(CC)Cc1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ccccc13)CCO2
InChIInChI=1S/C24H29N3O2/c1-3-26(4-2)16-18-9-10-23-20(13-18)17-27(11-12-29-23)24(28)14-19-15-25-22-8-6-5-7-21(19)22/h5-10,13,15,25H,3-4,11-12,14,16-17H2,1-2H3
InChIKeyZMERLWJGVKKTMC-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.97
Rot. Bonds6

About 1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone

1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 91912126) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone
PubChem CID91912126
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone
SMILESCCN(CC)Cc1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ccccc13)CCO2
InChIInChI=1S/C24H29N3O2/c1-3-26(4-2)16-18-9-10-23-20(13-18)17-27(11-12-29-23)24(28)14-19-15-25-22-8-6-5-7-21(19)22/h5-10,13,15,25H,3-4,11-12,14,16-17H2,1-2H3
InChIKeyZMERLWJGVKKTMC-UHFFFAOYSA-N
XLogP3.97
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone with MolForge

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Related Compounds

N-methyl-N-[[4-(2-phenylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 90383719
3-(1H-indol-3-yl)-1-[7-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 170591446
N-cyclopentyl-7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91912129
1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-indol-3-yl)ethanone
CID 110746201
1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-indol-3-yl)ethanone
CID 28707231
1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 32770411
N-[[4-[2-(4-methylphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
CID 50832839
N,N-diethyl-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide
CID 51263125
1-[7-(methoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90383727
1-[3-(ethylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-2-(1H-indol-3-yl)ethanone
CID 56778396
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918
1-cyclopropyl-4-[2-(1H-indol-3-yl)acetyl]piperazin-2-one
CID 110743361

Frequently Asked Questions

What is the IUPAC name of 1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone (CID 91912126) is 1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone is CCN(CC)Cc1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ccccc13)CCO2.
What is the InChIKey of 1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone?
The InChIKey is ZMERLWJGVKKTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-3-26(4-2)16-18-9-10-23-20(13-18)17-27(11-12-29-23)24(28)14-19-15-25-22-8-6-5-7-21(19)22/h5-10,13,15,25H,3-4,11-12,14,16-17H2,1-2H3.
What are the key properties of 1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone?
1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 391.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 91912126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).