1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea

C24H31N3O4 — CID 30377948

IUPAC1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)c1
InChIInChI=1S/C24H31N3O4/c1-16(2)11-12-27-20-10-9-18(14-21(20)31-15-24(3,4)22(27)28)26-23(29)25-17-7-6-8-19(13-17)30-5/h6-10,13-14,16H,11-12,15H2,1-5H3,(H2,25,26,29)
InChIKeyCSVQBWYJKSMREQ-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.14
Rot. Bonds6

About 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea

1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea (PubChem CID 30377948) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea
PubChem CID30377948
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)c1
InChIInChI=1S/C24H31N3O4/c1-16(2)11-12-27-20-10-9-18(14-21(20)31-15-24(3,4)22(27)28)26-23(29)25-17-7-6-8-19(13-17)30-5/h6-10,13-14,16H,11-12,15H2,1-5H3,(H2,25,26,29)
InChIKeyCSVQBWYJKSMREQ-UHFFFAOYSA-N
XLogP5.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-3-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]urea
CID 30377943
1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea
CID 30377839
1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-[(4-fluorophenyl)methyl]urea
CID 30378074
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methoxybenzamide
CID 40886988
1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
CID 30377690
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide
CID 71806546
1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea
CID 30379191
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]propanamide
CID 40887848
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzenesulfonamide
CID 40957546
1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378505
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 40957581
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methyl-4-nitrobenzamide
CID 40887158

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea (CID 30377948) is 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)c1.
What is the InChIKey of 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is CSVQBWYJKSMREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-16(2)11-12-27-20-10-9-18(14-21(20)31-15-24(3,4)22(27)28)26-23(29)25-17-7-6-8-19(13-17)30-5/h6-10,13-14,16H,11-12,15H2,1-5H3,(H2,25,26,29).
What are the key properties of 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea?
1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 425.53 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 30377948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).