(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea

C10H11N3O3 — CID 82494236

IUPAC(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
SMILESNC(=O)Nc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C10H11N3O3/c11-10(15)12-6-1-2-8-7(5-6)13-9(14)3-4-16-8/h1-2,5H,3-4H2,(H,13,14)(H3,11,12,15)
InChIKeyDXCCFGXJAHOGEC-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.90
Rot. Bonds1

About (4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea

(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea (PubChem CID 82494236) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is (4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea.

Molecular Properties

Compound Name(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
PubChem CID82494236
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
SMILESNC(=O)Nc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C10H11N3O3/c11-10(15)12-6-1-2-8-7(5-6)13-9(14)3-4-16-8/h1-2,5H,3-4H2,(H,13,14)(H3,11,12,15)
InChIKeyDXCCFGXJAHOGEC-UHFFFAOYSA-N
XLogP0.90
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid
CID 98034722
5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide
CID 110793048
methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate
CID 110778236
4-(dimethylamino)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)benzamide
CID 110793054
1-cyclohexyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 110774632
1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 110774636
N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyridine-3-carboxamide
CID 110778271
3-chloro-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)benzamide
CID 110778268
N-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110764030
3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide
CID 110778291
2-(3-chlorophenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110778303
7-hydroxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82490641

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea?
The IUPAC name of (4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea (CID 82494236) is (4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea.
What is the SMILES notation for (4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea?
The canonical SMILES for (4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea is NC(=O)Nc1ccc2c(c1)NC(=O)CCO2.
What is the InChIKey of (4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea?
The InChIKey is DXCCFGXJAHOGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c11-10(15)12-6-1-2-8-7(5-6)13-9(14)3-4-16-8/h1-2,5H,3-4H2,(H,13,14)(H3,11,12,15).
What are the key properties of (4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea?
(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea has a molecular weight of 221.22 g/mol, XLogP of 0.90, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea is sourced from PubChem (CID 82494236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).