6-fluoro-3-[4-(4-pyrimidin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C24H18F4N6O — CID 46841724

IUPAC6-fluoro-3-[4-(4-pyrimidin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1C(n2cc(-c3ccc(-c4ccncn4)cc3)nn2)CCc2c(F)cccc2N1CC(F)(F)F
InChIInChI=1S/C24H18F4N6O/c25-18-2-1-3-21-17(18)8-9-22(23(35)33(21)13-24(26,27)28)34-12-20(31-32-34)16-6-4-15(5-7-16)19-10-11-29-14-30-19/h1-7,10-12,14,22H,8-9,13H2
InChIKeyQNISWGQCKLJQJR-UHFFFAOYSA-N
MW482.44 g/mol
LogP4.62
Rot. Bonds4

About 6-fluoro-3-[4-(4-pyrimidin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

6-fluoro-3-[4-(4-pyrimidin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 46841724) has the molecular formula C24H18F4N6O and a molecular weight of 482.44 g/mol. Its IUPAC name is 6-fluoro-3-[4-(4-pyrimidin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[4-(4-pyrimidin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID46841724
Molecular FormulaC24H18F4N6O
Molecular Weight482.44 g/mol
Exact Mass482.15
IUPAC Name6-fluoro-3-[4-(4-pyrimidin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1C(n2cc(-c3ccc(-c4ccncn4)cc3)nn2)CCc2c(F)cccc2N1CC(F)(F)F
InChIInChI=1S/C24H18F4N6O/c25-18-2-1-3-21-17(18)8-9-22(23(35)33(21)13-24(26,27)28)34-12-20(31-32-34)16-6-4-15(5-7-16)19-10-11-29-14-30-19/h1-7,10-12,14,22H,8-9,13H2
InChIKeyQNISWGQCKLJQJR-UHFFFAOYSA-N
XLogP4.62
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-(4-pyrimidin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 6-fluoro-3-[4-(4-pyrimidin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 46841724) is 6-fluoro-3-[4-(4-pyrimidin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 6-fluoro-3-[4-(4-pyrimidin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 6-fluoro-3-[4-(4-pyrimidin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is O=C1C(n2cc(-c3ccc(-c4ccncn4)cc3)nn2)CCc2c(F)cccc2N1CC(F)(F)F.
What is the InChIKey of 6-fluoro-3-[4-(4-pyrimidin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is QNISWGQCKLJQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6O/c25-18-2-1-3-21-17(18)8-9-22(23(35)33(21)13-24(26,27)28)34-12-20(31-32-34)16-6-4-15(5-7-16)19-10-11-29-14-30-19/h1-7,10-12,14,22H,8-9,13H2.
What are the key properties of 6-fluoro-3-[4-(4-pyrimidin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
6-fluoro-3-[4-(4-pyrimidin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 482.44 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[4-(4-pyrimidin-4-ylphenyl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 46841724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).