1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea

C21H24ClN3O4 — CID 30378476

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
SMILESCCN1C(=O)C(C)(C)COc2ccc(NC(=O)Nc3cc(Cl)ccc3OC)cc21
InChIInChI=1S/C21H24ClN3O4/c1-5-25-16-11-14(7-9-18(16)29-12-21(2,3)19(25)26)23-20(27)24-15-10-13(22)6-8-17(15)28-4/h6-11H,5,12H2,1-4H3,(H2,23,24,27)
InChIKeyJRDLDDZOWSVKDV-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.76
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea

1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea (PubChem CID 30378476) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
PubChem CID30378476
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
SMILESCCN1C(=O)C(C)(C)COc2ccc(NC(=O)Nc3cc(Cl)ccc3OC)cc21
InChIInChI=1S/C21H24ClN3O4/c1-5-25-16-11-14(7-9-18(16)29-12-21(2,3)19(25)26)23-20(27)24-15-10-13(22)6-8-17(15)28-4/h6-11H,5,12H2,1-4H3,(H2,23,24,27)
InChIKeyJRDLDDZOWSVKDV-UHFFFAOYSA-N
XLogP4.76
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378549
1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378505
4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887320
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378423
1-(4-chlorophenyl)-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
CID 30378582
5-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-methoxybenzamide
CID 40887452
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-(2-methoxyphenoxy)acetamide
CID 40887410
5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887246
1-(3,4-dichlorophenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377307
1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377346
5-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-methoxybenzamide
CID 40886841
1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
CID 40958102

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea (CID 30378476) is 1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea is CCN1C(=O)C(C)(C)COc2ccc(NC(=O)Nc3cc(Cl)ccc3OC)cc21.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea?
The InChIKey is JRDLDDZOWSVKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-5-25-16-11-14(7-9-18(16)29-12-21(2,3)19(25)26)23-20(27)24-15-10-13(22)6-8-17(15)28-4/h6-11H,5,12H2,1-4H3,(H2,23,24,27).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea?
1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea has a molecular weight of 417.89 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea is sourced from PubChem (CID 30378476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).