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

C19H21N3O3 — CID 30377083

IUPAC1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)c1
InChIInChI=1S/C19H21N3O3/c1-12-5-4-6-13(9-12)20-18(24)21-14-7-8-15-16(10-14)25-11-19(2,3)17(23)22-15/h4-10H,11H2,1-3H3,(H,22,23)(H2,20,21,24)
InChIKeyYHQLBIDSWXQORN-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.00
Rot. Bonds2

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

1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea (PubChem CID 30377083) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
PubChem CID30377083
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)c1
InChIInChI=1S/C19H21N3O3/c1-12-5-4-6-13(9-12)20-18(24)21-14-7-8-15-16(10-14)25-11-19(2,3)17(23)22-15/h4-10H,11H2,1-3H3,(H,22,23)(H2,20,21,24)
InChIKeyYHQLBIDSWXQORN-UHFFFAOYSA-N
XLogP4.00
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea
CID 30378122
3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide
CID 40887098
1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
CID 30377690
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide
CID 136557619
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide
CID 40887031
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 136557618
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide
CID 40887100
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide
CID 40957304
ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate
CID 40887756
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one
CID 115098498
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide
CID 40887752

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea (CID 30377083) is 1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)c1.
What is the InChIKey of 1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea?
The InChIKey is YHQLBIDSWXQORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12-5-4-6-13(9-12)20-18(24)21-14-7-8-15-16(10-14)25-11-19(2,3)17(23)22-15/h4-10H,11H2,1-3H3,(H,22,23)(H2,20,21,24).
What are the key properties of 1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea?
1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea has a molecular weight of 339.40 g/mol, XLogP of 4.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 30377083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).