1-(4-methoxyphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1-benzazepin-3-yl]urea

C33H29N3O4 — CID 22369617

IUPAC1-(4-methoxyphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1-benzazepin-3-yl]urea
SMILESCOc1ccc(NC(=O)NC2C=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)cc1
InChIInChI=1S/C33H29N3O4/c1-22-10-6-7-13-26(22)31(37)21-36-30-15-9-8-14-27(30)28(23-11-4-3-5-12-23)20-29(32(36)38)35-33(39)34-24-16-18-25(40-2)19-17-24/h3-20,29H,21H2,1-2H3,(H2,34,35,39)
InChIKeyTWWIDQYVPYZELJ-UHFFFAOYSA-N
MW531.61 g/mol
LogP5.86
Rot. Bonds7

About 1-(4-methoxyphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1-benzazepin-3-yl]urea

1-(4-methoxyphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1-benzazepin-3-yl]urea (PubChem CID 22369617) has the molecular formula C33H29N3O4 and a molecular weight of 531.61 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1-benzazepin-3-yl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1-benzazepin-3-yl]urea
PubChem CID22369617
Molecular FormulaC33H29N3O4
Molecular Weight531.61 g/mol
Exact Mass531.22
IUPAC Name1-(4-methoxyphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1-benzazepin-3-yl]urea
SMILESCOc1ccc(NC(=O)NC2C=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)cc1
InChIInChI=1S/C33H29N3O4/c1-22-10-6-7-13-26(22)31(37)21-36-30-15-9-8-14-27(30)28(23-11-4-3-5-12-23)20-29(32(36)38)35-33(39)34-24-16-18-25(40-2)19-17-24/h3-20,29H,21H2,1-2H3,(H2,34,35,39)
InChIKeyTWWIDQYVPYZELJ-UHFFFAOYSA-N
XLogP5.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1-benzazepin-3-yl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1-benzazepin-3-yl]urea (CID 22369617) is 1-(4-methoxyphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1-benzazepin-3-yl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1-benzazepin-3-yl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1-benzazepin-3-yl]urea is COc1ccc(NC(=O)NC2C=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1-benzazepin-3-yl]urea?
The InChIKey is TWWIDQYVPYZELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O4/c1-22-10-6-7-13-26(22)31(37)21-36-30-15-9-8-14-27(30)28(23-11-4-3-5-12-23)20-29(32(36)38)35-33(39)34-24-16-18-25(40-2)19-17-24/h3-20,29H,21H2,1-2H3,(H2,34,35,39).
What are the key properties of 1-(4-methoxyphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1-benzazepin-3-yl]urea?
1-(4-methoxyphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1-benzazepin-3-yl]urea has a molecular weight of 531.61 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1-benzazepin-3-yl]urea is sourced from PubChem (CID 22369617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).