2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one

C18H17F2NO2 — CID 162636334

IUPAC2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one
SMILESO=C1CCc2ccccc2CN1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H17F2NO2/c19-18(20)23-16-8-5-13(6-9-16)11-21-12-15-4-2-1-3-14(15)7-10-17(21)22/h1-6,8-9,18H,7,10-12H2
InChIKeyCTPKMRGXXRSFMA-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.76
Rot. Bonds4

About 2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one

2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one (PubChem CID 162636334) has the molecular formula C18H17F2NO2 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one
PubChem CID162636334
Molecular FormulaC18H17F2NO2
Molecular Weight317.34 g/mol
Exact Mass317.12
IUPAC Name2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one
SMILESO=C1CCc2ccccc2CN1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H17F2NO2/c19-18(20)23-16-8-5-13(6-9-16)11-21-12-15-4-2-1-3-14(15)7-10-17(21)22/h1-6,8-9,18H,7,10-12H2
InChIKeyCTPKMRGXXRSFMA-UHFFFAOYSA-N
XLogP3.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one (CID 162636334) is 2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one is O=C1CCc2ccccc2CN1Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one?
The InChIKey is CTPKMRGXXRSFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO2/c19-18(20)23-16-8-5-13(6-9-16)11-21-12-15-4-2-1-3-14(15)7-10-17(21)22/h1-6,8-9,18H,7,10-12H2.
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one?
2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one has a molecular weight of 317.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one is sourced from PubChem (CID 162636334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).