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

C24H19F5N6O — CID 59472599

IUPAC(3S)-6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2F)cn1
InChIInChI=1S/C24H19F5N6O/c1-14-10-33(13-30-14)21-7-5-15(9-18(21)26)19-11-35(32-31-19)22-8-6-16-17(25)3-2-4-20(16)34(23(22)36)12-24(27,28)29/h2-5,7,9-11,13,22H,6,8,12H2,1H3/t22-/m0/s1
InChIKeySRZFYIWAAUXLMD-QFIPXVFZSA-N
MW502.45 g/mol
LogP4.80
Rot. Bonds4

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

(3S)-6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 59472599) has the molecular formula C24H19F5N6O and a molecular weight of 502.45 g/mol. Its IUPAC name is (3S)-6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID59472599
Molecular FormulaC24H19F5N6O
Molecular Weight502.45 g/mol
Exact Mass502.15
IUPAC Name(3S)-6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2F)cn1
InChIInChI=1S/C24H19F5N6O/c1-14-10-33(13-30-14)21-7-5-15(9-18(21)26)19-11-35(32-31-19)22-8-6-16-17(25)3-2-4-20(16)34(23(22)36)12-24(27,28)29/h2-5,7,9-11,13,22H,6,8,12H2,1H3/t22-/m0/s1
InChIKeySRZFYIWAAUXLMD-QFIPXVFZSA-N
XLogP4.80
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3S)-6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 59472599) is (3S)-6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3S)-6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3S)-6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2F)cn1.
What is the InChIKey of (3S)-6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is SRZFYIWAAUXLMD-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H19F5N6O/c1-14-10-33(13-30-14)21-7-5-15(9-18(21)26)19-11-35(32-31-19)22-8-6-16-17(25)3-2-4-20(16)34(23(22)36)12-24(27,28)29/h2-5,7,9-11,13,22H,6,8,12H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3S)-6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 502.45 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-fluoro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 59472599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).