3-(2,5-difluorophenyl)-7-(2-phenyl-2H-pyrrol-3-yl)-2,3-dihydroazepin-6-one

C22H16F2N2O — CID 163511963

IUPAC3-(2,5-difluorophenyl)-7-(2-phenyl-2H-pyrrol-3-yl)-2,3-dihydroazepin-6-one
SMILESO=C1C=CC(c2cc(F)ccc2F)CN=C1C1=CC=NC1c1ccccc1
InChIInChI=1S/C22H16F2N2O/c23-16-7-8-19(24)18(12-16)15-6-9-20(27)22(26-13-15)17-10-11-25-21(17)14-4-2-1-3-5-14/h1-12,15,21H,13H2
InChIKeyDDLIRONUDONSPT-UHFFFAOYSA-N
MW362.38 g/mol
LogP4.38
Rot. Bonds3

About 3-(2,5-difluorophenyl)-7-(2-phenyl-2H-pyrrol-3-yl)-2,3-dihydroazepin-6-one

3-(2,5-difluorophenyl)-7-(2-phenyl-2H-pyrrol-3-yl)-2,3-dihydroazepin-6-one (PubChem CID 163511963) has the molecular formula C22H16F2N2O and a molecular weight of 362.38 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-7-(2-phenyl-2H-pyrrol-3-yl)-2,3-dihydroazepin-6-one.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-7-(2-phenyl-2H-pyrrol-3-yl)-2,3-dihydroazepin-6-one
PubChem CID163511963
Molecular FormulaC22H16F2N2O
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name3-(2,5-difluorophenyl)-7-(2-phenyl-2H-pyrrol-3-yl)-2,3-dihydroazepin-6-one
SMILESO=C1C=CC(c2cc(F)ccc2F)CN=C1C1=CC=NC1c1ccccc1
InChIInChI=1S/C22H16F2N2O/c23-16-7-8-19(24)18(12-16)15-6-9-20(27)22(26-13-15)17-10-11-25-21(17)14-4-2-1-3-5-14/h1-12,15,21H,13H2
InChIKeyDDLIRONUDONSPT-UHFFFAOYSA-N
XLogP4.38
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-7-(2-phenyl-2H-pyrrol-3-yl)-2,3-dihydroazepin-6-one?
The IUPAC name of 3-(2,5-difluorophenyl)-7-(2-phenyl-2H-pyrrol-3-yl)-2,3-dihydroazepin-6-one (CID 163511963) is 3-(2,5-difluorophenyl)-7-(2-phenyl-2H-pyrrol-3-yl)-2,3-dihydroazepin-6-one.
What is the SMILES notation for 3-(2,5-difluorophenyl)-7-(2-phenyl-2H-pyrrol-3-yl)-2,3-dihydroazepin-6-one?
The canonical SMILES for 3-(2,5-difluorophenyl)-7-(2-phenyl-2H-pyrrol-3-yl)-2,3-dihydroazepin-6-one is O=C1C=CC(c2cc(F)ccc2F)CN=C1C1=CC=NC1c1ccccc1.
What is the InChIKey of 3-(2,5-difluorophenyl)-7-(2-phenyl-2H-pyrrol-3-yl)-2,3-dihydroazepin-6-one?
The InChIKey is DDLIRONUDONSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O/c23-16-7-8-19(24)18(12-16)15-6-9-20(27)22(26-13-15)17-10-11-25-21(17)14-4-2-1-3-5-14/h1-12,15,21H,13H2.
What are the key properties of 3-(2,5-difluorophenyl)-7-(2-phenyl-2H-pyrrol-3-yl)-2,3-dihydroazepin-6-one?
3-(2,5-difluorophenyl)-7-(2-phenyl-2H-pyrrol-3-yl)-2,3-dihydroazepin-6-one has a molecular weight of 362.38 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-7-(2-phenyl-2H-pyrrol-3-yl)-2,3-dihydroazepin-6-one is sourced from PubChem (CID 163511963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).