(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone

C20H26N2O3 — CID 45196239

IUPAC(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone
SMILESCCCCC1CN(C(=O)c2cc(CCC)on2)Cc2ccccc2O1
InChIInChI=1S/C20H26N2O3/c1-3-5-10-17-14-22(13-15-9-6-7-11-19(15)24-17)20(23)18-12-16(8-4-2)25-21-18/h6-7,9,11-12,17H,3-5,8,10,13-14H2,1-2H3
InChIKeyQZUPICCGGZWKON-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.22
Rot. Bonds6

About (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone

(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone (PubChem CID 45196239) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone
PubChem CID45196239
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone
SMILESCCCCC1CN(C(=O)c2cc(CCC)on2)Cc2ccccc2O1
InChIInChI=1S/C20H26N2O3/c1-3-5-10-17-14-22(13-15-9-6-7-11-19(15)24-17)20(23)18-12-16(8-4-2)25-21-18/h6-7,9,11-12,17H,3-5,8,10,13-14H2,1-2H3
InChIKeyQZUPICCGGZWKON-UHFFFAOYSA-N
XLogP4.22
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone with MolForge

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Related Compounds

(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone
CID 45176515
(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone
CID 45175301
2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118758994
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
CID 126465143
(5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 42168256
[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 72896122
[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 70728444
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 45178943
(4-methylpiperidin-1-yl)-(5-propyl-1,2-oxazol-3-yl)methanone
CID 22427573
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-5-methylpyrazine-2-carboxamide
CID 45205053
2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 42405882
2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 45170550

Frequently Asked Questions

What is the IUPAC name of (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone (CID 45196239) is (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone is CCCCC1CN(C(=O)c2cc(CCC)on2)Cc2ccccc2O1.
What is the InChIKey of (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone?
The InChIKey is QZUPICCGGZWKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-3-5-10-17-14-22(13-15-9-6-7-11-19(15)24-17)20(23)18-12-16(8-4-2)25-21-18/h6-7,9,11-12,17H,3-5,8,10,13-14H2,1-2H3.
What are the key properties of (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone?
(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone has a molecular weight of 342.44 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 45196239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).