1-(2,2-difluoroethyl)-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one

C23H21F2N7O — CID 59472490

IUPAC1-(2,2-difluoroethyl)-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCc1cn(-c2ccc(-c3cn(C4CCc5ccccc5N(CC(F)F)C4=O)nn3)cn2)cn1
InChIInChI=1S/C23H21F2N7O/c1-15-11-30(14-27-15)22-9-7-17(10-26-22)18-12-32(29-28-18)20-8-6-16-4-2-3-5-19(16)31(23(20)33)13-21(24)25/h2-5,7,9-12,14,20-21H,6,8,13H2,1H3
InChIKeyVYXTWRHVWBLRHY-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.62
Rot. Bonds5

About 1-(2,2-difluoroethyl)-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one

1-(2,2-difluoroethyl)-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 59472490) has the molecular formula C23H21F2N7O and a molecular weight of 449.47 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID59472490
Molecular FormulaC23H21F2N7O
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name1-(2,2-difluoroethyl)-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCc1cn(-c2ccc(-c3cn(C4CCc5ccccc5N(CC(F)F)C4=O)nn3)cn2)cn1
InChIInChI=1S/C23H21F2N7O/c1-15-11-30(14-27-15)22-9-7-17(10-26-22)18-12-32(29-28-18)20-8-6-16-4-2-3-5-19(16)31(23(20)33)13-21(24)25/h2-5,7,9-12,14,20-21H,6,8,13H2,1H3
InChIKeyVYXTWRHVWBLRHY-UHFFFAOYSA-N
XLogP3.62
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-(2,2-difluoroethyl)-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one (CID 59472490) is 1-(2,2-difluoroethyl)-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one is Cc1cn(-c2ccc(-c3cn(C4CCc5ccccc5N(CC(F)F)C4=O)nn3)cn2)cn1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is VYXTWRHVWBLRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O/c1-15-11-30(14-27-15)22-9-7-17(10-26-22)18-12-32(29-28-18)20-8-6-16-4-2-3-5-19(16)31(23(20)33)13-21(24)25/h2-5,7,9-12,14,20-21H,6,8,13H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one?
1-(2,2-difluoroethyl)-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 449.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 59472490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).