3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide

C21H29N3O3 — CID 126465143

IUPAC3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
SMILESCCCCC1CN(CCC(=O)NCc2cc(C)no2)Cc2ccccc2O1
InChIInChI=1S/C21H29N3O3/c1-3-4-8-18-15-24(14-17-7-5-6-9-20(17)26-18)11-10-21(25)22-13-19-12-16(2)23-27-19/h5-7,9,12,18H,3-4,8,10-11,13-15H2,1-2H3,(H,22,25)
InChIKeyHWNLWJXYVFAFNX-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.44
Rot. Bonds8

About 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide

3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide (PubChem CID 126465143) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
PubChem CID126465143
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
SMILESCCCCC1CN(CCC(=O)NCc2cc(C)no2)Cc2ccccc2O1
InChIInChI=1S/C21H29N3O3/c1-3-4-8-18-15-24(14-17-7-5-6-9-20(17)26-18)11-10-21(25)22-13-19-12-16(2)23-27-19/h5-7,9,12,18H,3-4,8,10-11,13-15H2,1-2H3,(H,22,25)
InChIKeyHWNLWJXYVFAFNX-UHFFFAOYSA-N
XLogP3.44
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide?
The IUPAC name of 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide (CID 126465143) is 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide.
What is the SMILES notation for 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide?
The canonical SMILES for 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide is CCCCC1CN(CCC(=O)NCc2cc(C)no2)Cc2ccccc2O1.
What is the InChIKey of 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide?
The InChIKey is HWNLWJXYVFAFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-3-4-8-18-15-24(14-17-7-5-6-9-20(17)26-18)11-10-21(25)22-13-19-12-16(2)23-27-19/h5-7,9,12,18H,3-4,8,10-11,13-15H2,1-2H3,(H,22,25).
What are the key properties of 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide?
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide has a molecular weight of 371.48 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide is sourced from PubChem (CID 126465143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).