1-(3-chlorophenyl)-3-[(2S,3R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea

C17H16ClN3O3 — CID 22871661

IUPAC1-(3-chlorophenyl)-3-[(2S,3R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea
SMILESC[C@@H]1Oc2ccccc2NC(=O)[C@@H]1NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3O3/c1-10-15(16(22)20-13-7-2-3-8-14(13)24-10)21-17(23)19-12-6-4-5-11(18)9-12/h2-10,15H,1H3,(H,20,22)(H2,19,21,23)/t10-,15+/m0/s1
InChIKeyRAVOONCENPDWRN-ZUZCIYMTSA-N
MW345.79 g/mol
LogP3.25
Rot. Bonds2

About 1-(3-chlorophenyl)-3-[(2S,3R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea

1-(3-chlorophenyl)-3-[(2S,3R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea (PubChem CID 22871661) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(2S,3R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(2S,3R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea
PubChem CID22871661
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name1-(3-chlorophenyl)-3-[(2S,3R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea
SMILESC[C@@H]1Oc2ccccc2NC(=O)[C@@H]1NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3O3/c1-10-15(16(22)20-13-7-2-3-8-14(13)24-10)21-17(23)19-12-6-4-5-11(18)9-12/h2-10,15H,1H3,(H,20,22)(H2,19,21,23)/t10-,15+/m0/s1
InChIKeyRAVOONCENPDWRN-ZUZCIYMTSA-N
XLogP3.25
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(2S,3R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(2S,3R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea (CID 22871661) is 1-(3-chlorophenyl)-3-[(2S,3R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(2S,3R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(2S,3R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea is C[C@@H]1Oc2ccccc2NC(=O)[C@@H]1NC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(2S,3R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea?
The InChIKey is RAVOONCENPDWRN-ZUZCIYMTSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-10-15(16(22)20-13-7-2-3-8-14(13)24-10)21-17(23)19-12-6-4-5-11(18)9-12/h2-10,15H,1H3,(H,20,22)(H2,19,21,23)/t10-,15+/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-3-[(2S,3R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea?
1-(3-chlorophenyl)-3-[(2S,3R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea has a molecular weight of 345.79 g/mol, XLogP of 3.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(2S,3R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea is sourced from PubChem (CID 22871661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).