4-(4-fluoro-2-methylphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one

C18H18FNO3 — CID 71793874

IUPAC4-(4-fluoro-2-methylphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one
SMILESCOc1cccc2c1OC(C)C(=O)N(c1ccc(F)cc1C)C2
InChIInChI=1S/C18H18FNO3/c1-11-9-14(19)7-8-15(11)20-10-13-5-4-6-16(22-3)17(13)23-12(2)18(20)21/h4-9,12H,10H2,1-3H3
InChIKeyPRTZWIUTMTZILT-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.46
Rot. Bonds2

About 4-(4-fluoro-2-methylphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one

4-(4-fluoro-2-methylphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one (PubChem CID 71793874) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one
PubChem CID71793874
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name4-(4-fluoro-2-methylphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one
SMILESCOc1cccc2c1OC(C)C(=O)N(c1ccc(F)cc1C)C2
InChIInChI=1S/C18H18FNO3/c1-11-9-14(19)7-8-15(11)20-10-13-5-4-6-16(22-3)17(13)23-12(2)18(20)21/h4-9,12H,10H2,1-3H3
InChIKeyPRTZWIUTMTZILT-UHFFFAOYSA-N
XLogP3.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one (CID 71793874) is 4-(4-fluoro-2-methylphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one is COc1cccc2c1OC(C)C(=O)N(c1ccc(F)cc1C)C2.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one?
The InChIKey is PRTZWIUTMTZILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-11-9-14(19)7-8-15(11)20-10-13-5-4-6-16(22-3)17(13)23-12(2)18(20)21/h4-9,12H,10H2,1-3H3.
What are the key properties of 4-(4-fluoro-2-methylphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one?
4-(4-fluoro-2-methylphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one has a molecular weight of 315.34 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-9-methoxy-2-methyl-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 71793874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).