1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-ethylurea

C21H19ClN4O2 — CID 57344635

IUPAC1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-ethylurea
SMILESCCNC(=O)NC1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c(C)noc21
InChIInChI=1S/C21H19ClN4O2/c1-3-23-21(27)25-20-19-17(12(2)26-28-19)15-6-4-5-7-16(15)18(24-20)13-8-10-14(22)11-9-13/h4-11,20H,3H2,1-2H3,(H2,23,25,27)
InChIKeyWJJNEGXQYSBTJY-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.47
Rot. Bonds3

About 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-ethylurea

1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-ethylurea (PubChem CID 57344635) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-ethylurea
PubChem CID57344635
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-ethylurea
SMILESCCNC(=O)NC1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c(C)noc21
InChIInChI=1S/C21H19ClN4O2/c1-3-23-21(27)25-20-19-17(12(2)26-28-19)15-6-4-5-7-16(15)18(24-20)13-8-10-14(22)11-9-13/h4-11,20H,3H2,1-2H3,(H2,23,25,27)
InChIKeyWJJNEGXQYSBTJY-UHFFFAOYSA-N
XLogP4.47
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-ethylurea?
The IUPAC name of 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-ethylurea (CID 57344635) is 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-ethylurea is CCNC(=O)NC1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c(C)noc21.
What is the InChIKey of 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-ethylurea?
The InChIKey is WJJNEGXQYSBTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-3-23-21(27)25-20-19-17(12(2)26-28-19)15-6-4-5-7-16(15)18(24-20)13-8-10-14(22)11-9-13/h4-11,20H,3H2,1-2H3,(H2,23,25,27).
What are the key properties of 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-ethylurea?
1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-ethylurea has a molecular weight of 394.86 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-ethylurea is sourced from PubChem (CID 57344635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).