4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C23H17F4NO3 — CID 71183084

IUPAC4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccccc1F
InChIInChI=1S/C23H17F4NO3/c24-20-4-2-1-3-17(20)14-28-11-12-30-21-10-7-16(13-19(21)22(28)29)15-5-8-18(9-6-15)31-23(25,26)27/h1-10,13H,11-12,14H2
InChIKeyVSODYUZPJLUWIF-UHFFFAOYSA-N
MW431.39 g/mol
LogP5.43
Rot. Bonds4

About 4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183084) has the molecular formula C23H17F4NO3 and a molecular weight of 431.39 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183084
Molecular FormulaC23H17F4NO3
Molecular Weight431.39 g/mol
Exact Mass431.11
IUPAC Name4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccccc1F
InChIInChI=1S/C23H17F4NO3/c24-20-4-2-1-3-17(20)14-28-11-12-30-21-10-7-16(13-19(21)22(28)29)15-5-8-18(9-6-15)31-23(25,26)27/h1-10,13H,11-12,14H2
InChIKeyVSODYUZPJLUWIF-UHFFFAOYSA-N
XLogP5.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.39
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183084) is 4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccccc1F.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is VSODYUZPJLUWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4NO3/c24-20-4-2-1-3-17(20)14-28-11-12-30-21-10-7-16(13-19(21)22(28)29)15-5-8-18(9-6-15)31-23(25,26)27/h1-10,13H,11-12,14H2.
What are the key properties of 4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 431.39 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).