(3R)-7-fluoro-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C24H20F4N6O — CID 59472504

IUPAC(3R)-7-fluoro-3-[4-[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]4CCc5cc(F)ccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1
InChIInChI=1S/C24H20F4N6O/c1-15-11-32(14-29-15)19-6-2-16(3-7-19)20-12-34(31-30-20)22-8-4-17-10-18(25)5-9-21(17)33(23(22)35)13-24(26,27)28/h2-3,5-7,9-12,14,22H,4,8,13H2,1H3/t22-/m1/s1
InChIKeySFPOQXITKWKMOB-JOCHJYFZSA-N
MW484.46 g/mol
LogP4.66
Rot. Bonds4

About (3R)-7-fluoro-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

(3R)-7-fluoro-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 59472504) has the molecular formula C24H20F4N6O and a molecular weight of 484.46 g/mol. Its IUPAC name is (3R)-7-fluoro-3-[4-[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(3R)-7-fluoro-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID59472504
Molecular FormulaC24H20F4N6O
Molecular Weight484.46 g/mol
Exact Mass484.16
IUPAC Name(3R)-7-fluoro-3-[4-[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]4CCc5cc(F)ccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1
InChIInChI=1S/C24H20F4N6O/c1-15-11-32(14-29-15)19-6-2-16(3-7-19)20-12-34(31-30-20)22-8-4-17-10-18(25)5-9-21(17)33(23(22)35)13-24(26,27)28/h2-3,5-7,9-12,14,22H,4,8,13H2,1H3/t22-/m1/s1
InChIKeySFPOQXITKWKMOB-JOCHJYFZSA-N
XLogP4.66
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-7-fluoro-3-[4-[4-(4-methylimidazol-1-yl)phenyl]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 (3R)-7-fluoro-3-[4-[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 (3R)-7-fluoro-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 59472504) is (3R)-7-fluoro-3-[4-[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 (3R)-7-fluoro-3-[4-[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 (3R)-7-fluoro-3-[4-[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]4CCc5cc(F)ccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1.
What is the InChIKey of (3R)-7-fluoro-3-[4-[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 SFPOQXITKWKMOB-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H20F4N6O/c1-15-11-32(14-29-15)19-6-2-16(3-7-19)20-12-34(31-30-20)22-8-4-17-10-18(25)5-9-21(17)33(23(22)35)13-24(26,27)28/h2-3,5-7,9-12,14,22H,4,8,13H2,1H3/t22-/m1/s1.
What are the key properties of (3R)-7-fluoro-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3R)-7-fluoro-3-[4-[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 484.46 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-fluoro-3-[4-[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 59472504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).