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

C21H17F4N7OS — CID 122186851

IUPAC(3S)-6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCc1cn(-c2ncc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)s2)cn1
InChIInChI=1S/C21H17F4N7OS/c1-12-8-30(11-27-12)20-26-7-18(34-20)15-9-32(29-28-15)17-6-5-13-14(22)3-2-4-16(13)31(19(17)33)10-21(23,24)25/h2-4,7-9,11,17H,5-6,10H2,1H3/t17-/m0/s1
InChIKeyAEOHAODZUOCKHN-KRWDZBQOSA-N
MW491.47 g/mol
LogP4.12
Rot. Bonds4

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

(3S)-6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 122186851) has the molecular formula C21H17F4N7OS and a molecular weight of 491.47 g/mol. Its IUPAC name is (3S)-6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]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-[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID122186851
Molecular FormulaC21H17F4N7OS
Molecular Weight491.47 g/mol
Exact Mass491.12
IUPAC Name(3S)-6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCc1cn(-c2ncc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)s2)cn1
InChIInChI=1S/C21H17F4N7OS/c1-12-8-30(11-27-12)20-26-7-18(34-20)15-9-32(29-28-15)17-6-5-13-14(22)3-2-4-16(13)31(19(17)33)10-21(23,24)25/h2-4,7-9,11,17H,5-6,10H2,1H3/t17-/m0/s1
InChIKeyAEOHAODZUOCKHN-KRWDZBQOSA-N
XLogP4.12
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S)-6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-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 (3S)-6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]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-[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 122186851) is (3S)-6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]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-[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]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-[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is Cc1cn(-c2ncc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)s2)cn1.
What is the InChIKey of (3S)-6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is AEOHAODZUOCKHN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17F4N7OS/c1-12-8-30(11-27-12)20-26-7-18(34-20)15-9-32(29-28-15)17-6-5-13-14(22)3-2-4-16(13)31(19(17)33)10-21(23,24)25/h2-4,7-9,11,17H,5-6,10H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3S)-6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 491.47 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)-1,3-thiazol-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 122186851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).