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

C23H17F4N5OS — CID 46841870

IUPAC6-fluoro-3-[4-(5-pyridin-3-ylthiophen-2-yl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1C(n2cc(-c3ccc(-c4cccnc4)s3)nn2)CCc2c(F)cccc2N1CC(F)(F)F
InChIInChI=1S/C23H17F4N5OS/c24-16-4-1-5-18-15(16)6-7-19(22(33)31(18)13-23(25,26)27)32-12-17(29-30-32)21-9-8-20(34-21)14-3-2-10-28-11-14/h1-5,8-12,19H,6-7,13H2
InChIKeyHMELYBHMMFHOBZ-UHFFFAOYSA-N
MW487.48 g/mol
LogP5.29
Rot. Bonds4

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

6-fluoro-3-[4-(5-pyridin-3-ylthiophen-2-yl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 46841870) has the molecular formula C23H17F4N5OS and a molecular weight of 487.48 g/mol. Its IUPAC name is 6-fluoro-3-[4-(5-pyridin-3-ylthiophen-2-yl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[4-(5-pyridin-3-ylthiophen-2-yl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID46841870
Molecular FormulaC23H17F4N5OS
Molecular Weight487.48 g/mol
Exact Mass487.11
IUPAC Name6-fluoro-3-[4-(5-pyridin-3-ylthiophen-2-yl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1C(n2cc(-c3ccc(-c4cccnc4)s3)nn2)CCc2c(F)cccc2N1CC(F)(F)F
InChIInChI=1S/C23H17F4N5OS/c24-16-4-1-5-18-15(16)6-7-19(22(33)31(18)13-23(25,26)27)32-12-17(29-30-32)21-9-8-20(34-21)14-3-2-10-28-11-14/h1-5,8-12,19H,6-7,13H2
InChIKeyHMELYBHMMFHOBZ-UHFFFAOYSA-N
XLogP5.29
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-3-[4-(5-pyridin-3-ylthiophen-2-yl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-(5-pyridin-3-ylthiophen-2-yl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 6-fluoro-3-[4-(5-pyridin-3-ylthiophen-2-yl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 46841870) is 6-fluoro-3-[4-(5-pyridin-3-ylthiophen-2-yl)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-(5-pyridin-3-ylthiophen-2-yl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 6-fluoro-3-[4-(5-pyridin-3-ylthiophen-2-yl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is O=C1C(n2cc(-c3ccc(-c4cccnc4)s3)nn2)CCc2c(F)cccc2N1CC(F)(F)F.
What is the InChIKey of 6-fluoro-3-[4-(5-pyridin-3-ylthiophen-2-yl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is HMELYBHMMFHOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5OS/c24-16-4-1-5-18-15(16)6-7-19(22(33)31(18)13-23(25,26)27)32-12-17(29-30-32)21-9-8-20(34-21)14-3-2-10-28-11-14/h1-5,8-12,19H,6-7,13H2.
What are the key properties of 6-fluoro-3-[4-(5-pyridin-3-ylthiophen-2-yl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
6-fluoro-3-[4-(5-pyridin-3-ylthiophen-2-yl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 487.48 g/mol, XLogP of 5.29, 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-(5-pyridin-3-ylthiophen-2-yl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 46841870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).