2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone

C26H31N5O3 — CID 118756432

IUPAC2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone
SMILESCCC1CN(CC(=O)N2CCN(c3ncnc4ccccc34)CC2)Cc2cc(OC)ccc2O1
InChIInChI=1S/C26H31N5O3/c1-3-20-16-29(15-19-14-21(33-2)8-9-24(19)34-20)17-25(32)30-10-12-31(13-11-30)26-22-6-4-5-7-23(22)27-18-28-26/h4-9,14,18,20H,3,10-13,15-17H2,1-2H3
InChIKeyWADLSHMLENJSBO-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.96
Rot. Bonds5

About 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone

2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone (PubChem CID 118756432) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone
PubChem CID118756432
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone
SMILESCCC1CN(CC(=O)N2CCN(c3ncnc4ccccc34)CC2)Cc2cc(OC)ccc2O1
InChIInChI=1S/C26H31N5O3/c1-3-20-16-29(15-19-14-21(33-2)8-9-24(19)34-20)17-25(32)30-10-12-31(13-11-30)26-22-6-4-5-7-23(22)27-18-28-26/h4-9,14,18,20H,3,10-13,15-17H2,1-2H3
InChIKeyWADLSHMLENJSBO-UHFFFAOYSA-N
XLogP2.96
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetyl]piperidine-4-carboxylate
CID 42538252
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 26350665
2-ethyl-7-methoxy-4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45216080
2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 42321045
3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)propan-1-one
CID 118755972
2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45169578
2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(furan-2-yl)ethyl]acetamide
CID 118758756
4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 45209081
3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one
CID 131930952
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-methylsulfanylacetamide
CID 45175094
N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-methylsulfanylacetamide
CID 42440260
(2-methoxyphenyl)-(4-quinazolin-4-ylpiperazin-1-yl)methanone
CID 32880632

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone (CID 118756432) is 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone is CCC1CN(CC(=O)N2CCN(c3ncnc4ccccc34)CC2)Cc2cc(OC)ccc2O1.
What is the InChIKey of 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is WADLSHMLENJSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-3-20-16-29(15-19-14-21(33-2)8-9-24(19)34-20)17-25(32)30-10-12-31(13-11-30)26-22-6-4-5-7-23(22)27-18-28-26/h4-9,14,18,20H,3,10-13,15-17H2,1-2H3.
What are the key properties of 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone?
2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 461.57 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 118756432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).