1-[(2,4-difluorophenyl)methyl]-7-hydroxy-3,4-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one

C19H19F2NO2 — CID 123593496

IUPAC1-[(2,4-difluorophenyl)methyl]-7-hydroxy-3,4-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCC1CN(Cc2ccc(F)cc2F)c2ccc(O)cc2C(=O)C1C
InChIInChI=1S/C19H19F2NO2/c1-11-9-22(10-13-3-4-14(20)7-17(13)21)18-6-5-15(23)8-16(18)19(24)12(11)2/h3-8,11-12,23H,9-10H2,1-2H3
InChIKeySOWOGBRYLMCIID-UHFFFAOYSA-N
MW331.36 g/mol
LogP4.15
Rot. Bonds2

About 1-[(2,4-difluorophenyl)methyl]-7-hydroxy-3,4-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one

1-[(2,4-difluorophenyl)methyl]-7-hydroxy-3,4-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 123593496) has the molecular formula C19H19F2NO2 and a molecular weight of 331.36 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-7-hydroxy-3,4-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-7-hydroxy-3,4-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID123593496
Molecular FormulaC19H19F2NO2
Molecular Weight331.36 g/mol
Exact Mass331.14
IUPAC Name1-[(2,4-difluorophenyl)methyl]-7-hydroxy-3,4-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCC1CN(Cc2ccc(F)cc2F)c2ccc(O)cc2C(=O)C1C
InChIInChI=1S/C19H19F2NO2/c1-11-9-22(10-13-3-4-14(20)7-17(13)21)18-6-5-15(23)8-16(18)19(24)12(11)2/h3-8,11-12,23H,9-10H2,1-2H3
InChIKeySOWOGBRYLMCIID-UHFFFAOYSA-N
XLogP4.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-7-hydroxy-3,4-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-7-hydroxy-3,4-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one (CID 123593496) is 1-[(2,4-difluorophenyl)methyl]-7-hydroxy-3,4-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-7-hydroxy-3,4-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-7-hydroxy-3,4-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one is CC1CN(Cc2ccc(F)cc2F)c2ccc(O)cc2C(=O)C1C.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-7-hydroxy-3,4-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is SOWOGBRYLMCIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO2/c1-11-9-22(10-13-3-4-14(20)7-17(13)21)18-6-5-15(23)8-16(18)19(24)12(11)2/h3-8,11-12,23H,9-10H2,1-2H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-7-hydroxy-3,4-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one?
1-[(2,4-difluorophenyl)methyl]-7-hydroxy-3,4-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 331.36 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-7-hydroxy-3,4-dimethyl-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 123593496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).