N-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide

C24H30N4O2 — CID 42685514

IUPACN-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide
SMILESCCN1CCN(C2=Nc3ccccc3Oc3ccc(NC(=O)CC(C)C)cc32)CC1
InChIInChI=1S/C24H30N4O2/c1-4-27-11-13-28(14-12-27)24-19-16-18(25-23(29)15-17(2)3)9-10-21(19)30-22-8-6-5-7-20(22)26-24/h5-10,16-17H,4,11-15H2,1-3H3,(H,25,29)
InChIKeyZSUIKCBZNCQQGI-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.49
Rot. Bonds4

About N-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide

N-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide (PubChem CID 42685514) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide
PubChem CID42685514
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC NameN-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide
SMILESCCN1CCN(C2=Nc3ccccc3Oc3ccc(NC(=O)CC(C)C)cc32)CC1
InChIInChI=1S/C24H30N4O2/c1-4-27-11-13-28(14-12-27)24-19-16-18(25-23(29)15-17(2)3)9-10-21(19)30-22-8-6-5-7-20(22)26-24/h5-10,16-17H,4,11-15H2,1-3H3,(H,25,29)
InChIKeyZSUIKCBZNCQQGI-UHFFFAOYSA-N
XLogP4.49
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide with MolForge

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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
3-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 40947113
3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 11675644
ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate
CID 19004079
(2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol
CID 166370801
4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid
CID 89279711
3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide
CID 42685325
6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 18940413
N-[6-[ethyl(methyl)amino]benzo[b][1,4]benzoxazepin-8-yl]propanamide
CID 42685344
1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 11603262
N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 46335398

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide?
The IUPAC name of N-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide (CID 42685514) is N-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide.
What is the SMILES notation for N-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide?
The canonical SMILES for N-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide is CCN1CCN(C2=Nc3ccccc3Oc3ccc(NC(=O)CC(C)C)cc32)CC1.
What is the InChIKey of N-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide?
The InChIKey is ZSUIKCBZNCQQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-4-27-11-13-28(14-12-27)24-19-16-18(25-23(29)15-17(2)3)9-10-21(19)30-22-8-6-5-7-20(22)26-24/h5-10,16-17H,4,11-15H2,1-3H3,(H,25,29).
What are the key properties of N-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide?
N-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide has a molecular weight of 406.53 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide is sourced from PubChem (CID 42685514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).