1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea

C20H22FN3O3 — CID 42801779

IUPAC1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
SMILESCCNC(=O)Nc1ccc2c(c1)CN(Cc1ccc(F)cc1)C(=O)C(C)O2
InChIInChI=1S/C20H22FN3O3/c1-3-22-20(26)23-17-8-9-18-15(10-17)12-24(19(25)13(2)27-18)11-14-4-6-16(21)7-5-14/h4-10,13H,3,11-12H2,1-2H3,(H2,22,23,26)
InChIKeyWRQZZRKFPHTGQR-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.28
Rot. Bonds4

About 1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea

1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea (PubChem CID 42801779) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
PubChem CID42801779
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
SMILESCCNC(=O)Nc1ccc2c(c1)CN(Cc1ccc(F)cc1)C(=O)C(C)O2
InChIInChI=1S/C20H22FN3O3/c1-3-22-20(26)23-17-8-9-18-15(10-17)12-24(19(25)13(2)27-18)11-14-4-6-16(21)7-5-14/h4-10,13H,3,11-12H2,1-2H3,(H2,22,23,26)
InChIKeyWRQZZRKFPHTGQR-UHFFFAOYSA-N
XLogP3.28
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea?
The IUPAC name of 1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea (CID 42801779) is 1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea is CCNC(=O)Nc1ccc2c(c1)CN(Cc1ccc(F)cc1)C(=O)C(C)O2.
What is the InChIKey of 1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea?
The InChIKey is WRQZZRKFPHTGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-3-22-20(26)23-17-8-9-18-15(10-17)12-24(19(25)13(2)27-18)11-14-4-6-16(21)7-5-14/h4-10,13H,3,11-12H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea?
1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea has a molecular weight of 371.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea is sourced from PubChem (CID 42801779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).