1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea

C22H27N3O3 — CID 30377690

IUPAC1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
SMILESCCCN1C(=O)C(C)(C)COc2cc(NC(=O)Nc3cccc(C)c3)ccc21
InChIInChI=1S/C22H27N3O3/c1-5-11-25-18-10-9-17(13-19(18)28-14-22(3,4)20(25)26)24-21(27)23-16-8-6-7-15(2)12-16/h6-10,12-13H,5,11,14H2,1-4H3,(H2,23,24,27)
InChIKeyUEYQXYUQJPQKFP-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.80
Rot. Bonds4

About 1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea

1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea (PubChem CID 30377690) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
PubChem CID30377690
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
SMILESCCCN1C(=O)C(C)(C)COc2cc(NC(=O)Nc3cccc(C)c3)ccc21
InChIInChI=1S/C22H27N3O3/c1-5-11-25-18-10-9-17(13-19(18)28-14-22(3,4)20(25)26)24-21(27)23-16-8-6-7-15(2)12-16/h6-10,12-13H,5,11,14H2,1-4H3,(H2,23,24,27)
InChIKeyUEYQXYUQJPQKFP-UHFFFAOYSA-N
XLogP4.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
CID 30377382
4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
CID 40886875
4-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
CID 40886812
benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate
CID 40886862
1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea
CID 30377948
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide
CID 40886831
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
CID 30377529
1-(3,4-dichlorophenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377307
1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
CID 30377083
1-tert-butyl-3-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]urea
CID 30377943
5-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-methoxybenzamide
CID 40886841
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide
CID 40887557

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea (CID 30377690) is 1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea is CCCN1C(=O)C(C)(C)COc2cc(NC(=O)Nc3cccc(C)c3)ccc21.
What is the InChIKey of 1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea?
The InChIKey is UEYQXYUQJPQKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-5-11-25-18-10-9-17(13-19(18)28-14-22(3,4)20(25)26)24-21(27)23-16-8-6-7-15(2)12-16/h6-10,12-13H,5,11,14H2,1-4H3,(H2,23,24,27).
What are the key properties of 1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea?
1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea has a molecular weight of 381.48 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 30377690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).