8-fluoro-7-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C17H14FN3O3 — CID 167799916

IUPAC8-fluoro-7-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCn1c(=O)[nH]c2ccc(-c3cc4c(cc3F)OCCNC4=O)cc21
InChIInChI=1S/C17H14FN3O3/c1-21-14-6-9(2-3-13(14)20-17(21)23)10-7-11-15(8-12(10)18)24-5-4-19-16(11)22/h2-3,6-8H,4-5H2,1H3,(H,19,22)(H,20,23)
InChIKeyVQXTWGLJPSQMJT-UHFFFAOYSA-N
MW327.32 g/mol
LogP1.79
Rot. Bonds1

About 8-fluoro-7-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

8-fluoro-7-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 167799916) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is 8-fluoro-7-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-fluoro-7-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID167799916
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Name8-fluoro-7-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCn1c(=O)[nH]c2ccc(-c3cc4c(cc3F)OCCNC4=O)cc21
InChIInChI=1S/C17H14FN3O3/c1-21-14-6-9(2-3-13(14)20-17(21)23)10-7-11-15(8-12(10)18)24-5-4-19-16(11)22/h2-3,6-8H,4-5H2,1H3,(H,19,22)(H,20,23)
InChIKeyVQXTWGLJPSQMJT-UHFFFAOYSA-N
XLogP1.79
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 8-fluoro-7-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 167799916) is 8-fluoro-7-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-fluoro-7-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-fluoro-7-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is Cn1c(=O)[nH]c2ccc(-c3cc4c(cc3F)OCCNC4=O)cc21.
What is the InChIKey of 8-fluoro-7-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is VQXTWGLJPSQMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-21-14-6-9(2-3-13(14)20-17(21)23)10-7-11-15(8-12(10)18)24-5-4-19-16(11)22/h2-3,6-8H,4-5H2,1H3,(H,19,22)(H,20,23).
What are the key properties of 8-fluoro-7-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
8-fluoro-7-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 327.32 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 167799916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).