(2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide

C18H17F3N6O4 — CID 58204856

IUPAC(2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
SMILESNC(=O)[C@H](CO)Oc1ccc2c(c1)OCCn1cc(-c3ncnn3CC(F)(F)F)nc1-2
InChIInChI=1S/C18H17F3N6O4/c19-18(20,21)8-27-17(23-9-24-27)12-6-26-3-4-30-13-5-10(31-14(7-28)15(22)29)1-2-11(13)16(26)25-12/h1-2,5-6,9,14,28H,3-4,7-8H2,(H2,22,29)/t14-/m0/s1
InChIKeyBFUFHXYCOJWPEA-AWEZNQCLSA-N
MW438.37 g/mol
LogP0.99
Rot. Bonds6

About (2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide

(2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide (PubChem CID 58204856) has the molecular formula C18H17F3N6O4 and a molecular weight of 438.37 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
PubChem CID58204856
Molecular FormulaC18H17F3N6O4
Molecular Weight438.37 g/mol
Exact Mass438.13
IUPAC Name(2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
SMILESNC(=O)[C@H](CO)Oc1ccc2c(c1)OCCn1cc(-c3ncnn3CC(F)(F)F)nc1-2
InChIInChI=1S/C18H17F3N6O4/c19-18(20,21)8-27-17(23-9-24-27)12-6-26-3-4-30-13-5-10(31-14(7-28)15(22)29)1-2-11(13)16(26)25-12/h1-2,5-6,9,14,28H,3-4,7-8H2,(H2,22,29)/t14-/m0/s1
InChIKeyBFUFHXYCOJWPEA-AWEZNQCLSA-N
XLogP0.99
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide with MolForge

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Related Compounds

(2R)-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
CID 58204941
2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
CID 76702040
(2R)-2-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 58204390
4-methyl-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide
CID 58205015
4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid
CID 123549672
[4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate
CID 58204665
benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate
CID 58204696
morpholin-4-yl-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone
CID 58205035
methyl 2-cyclopropyl-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]acetate
CID 58204945
2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 76701959
9-[1-(1-propan-2-ylpiperidin-4-yl)ethoxy]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 66558594
methyl 2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanoate
CID 67050633

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide?
The IUPAC name of (2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide (CID 58204856) is (2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide.
What is the SMILES notation for (2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide?
The canonical SMILES for (2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide is NC(=O)[C@H](CO)Oc1ccc2c(c1)OCCn1cc(-c3ncnn3CC(F)(F)F)nc1-2.
What is the InChIKey of (2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide?
The InChIKey is BFUFHXYCOJWPEA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17F3N6O4/c19-18(20,21)8-27-17(23-9-24-27)12-6-26-3-4-30-13-5-10(31-14(7-28)15(22)29)1-2-11(13)16(26)25-12/h1-2,5-6,9,14,28H,3-4,7-8H2,(H2,22,29)/t14-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide?
(2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide has a molecular weight of 438.37 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide is sourced from PubChem (CID 58204856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).