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

C18H18ClN3O3 — CID 30378122

IUPAC1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea
SMILESCC1(C)COc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2NC1=O
InChIInChI=1S/C18H18ClN3O3/c1-18(2)10-25-15-7-6-13(9-14(15)22-16(18)23)21-17(24)20-12-5-3-4-11(19)8-12/h3-9H,10H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyDLJJGAPQPLKMSJ-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.34
Rot. Bonds2

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

1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea (PubChem CID 30378122) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea
PubChem CID30378122
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea
SMILESCC1(C)COc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2NC1=O
InChIInChI=1S/C18H18ClN3O3/c1-18(2)10-25-15-7-6-13(9-14(15)22-16(18)23)21-17(24)20-12-5-3-4-11(19)8-12/h3-9H,10H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyDLJJGAPQPLKMSJ-UHFFFAOYSA-N
XLogP4.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
CID 30377083
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide
CID 40887752
ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate
CID 40887756
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-ethoxyacetamide
CID 16820497
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide
CID 40887726
8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one
CID 115098498
N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide
CID 40958782
1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40957483
1-(3-chlorophenyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 132846933
3-chloro-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)benzamide
CID 110778268
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-methoxyacetamide
CID 40887102
2-(3-chlorophenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110778303

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea (CID 30378122) is 1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea is CC1(C)COc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2NC1=O.
What is the InChIKey of 1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea?
The InChIKey is DLJJGAPQPLKMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-18(2)10-25-15-7-6-13(9-14(15)22-16(18)23)21-17(24)20-12-5-3-4-11(19)8-12/h3-9H,10H2,1-2H3,(H,22,23)(H2,20,21,24).
What are the key properties of 1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea?
1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea has a molecular weight of 359.81 g/mol, XLogP of 4.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea is sourced from PubChem (CID 30378122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).