1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea

C24H31N3O3 — CID 30379022

IUPAC1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea
SMILESCC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)NCCc3ccccc3)cc21
InChIInChI=1S/C24H31N3O3/c1-17(2)15-27-20-14-19(10-11-21(20)30-16-24(3,4)22(27)28)26-23(29)25-13-12-18-8-6-5-7-9-18/h5-11,14,17H,12-13,15-16H2,1-4H3,(H2,25,26,29)
InChIKeyUHRKGPGIOXKLIC-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.46
Rot. Bonds6

About 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea

1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea (PubChem CID 30379022) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea
PubChem CID30379022
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea
SMILESCC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)NCCc3ccccc3)cc21
InChIInChI=1S/C24H31N3O3/c1-17(2)15-27-20-14-19(10-11-21(20)30-16-24(3,4)22(27)28)26-23(29)25-13-12-18-8-6-5-7-9-18/h5-11,14,17H,12-13,15-16H2,1-4H3,(H2,25,26,29)
InChIKeyUHRKGPGIOXKLIC-UHFFFAOYSA-N
XLogP4.46
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea with MolForge

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Related Compounds

1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378371
1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
CID 30378635
2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]benzamide
CID 40887678
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 40887710
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-ethoxybenzamide
CID 40887632
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 40887642
3-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]benzamide
CID 40887679
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-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide
CID 40887634
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2-(4-methoxyphenoxy)acetamide
CID 40887709
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]propanamide
CID 40887848
1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea
CID 30377839

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea (CID 30379022) is 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea is CC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)NCCc3ccccc3)cc21.
What is the InChIKey of 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea?
The InChIKey is UHRKGPGIOXKLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17(2)15-27-20-14-19(10-11-21(20)30-16-24(3,4)22(27)28)26-23(29)25-13-12-18-8-6-5-7-9-18/h5-11,14,17H,12-13,15-16H2,1-4H3,(H2,25,26,29).
What are the key properties of 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea?
1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea has a molecular weight of 409.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 30379022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).