(3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol

C21H26N6O2 — CID 67050700

IUPAC(3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1ccc([C@@H]3CCNC[C@@H]3O)cc1OCC2
InChIInChI=1S/C21H26N6O2/c1-13(2)27-21(23-12-24-27)17-11-26-7-8-29-19-9-14(3-4-16(19)20(26)25-17)15-5-6-22-10-18(15)28/h3-4,9,11-13,15,18,22,28H,5-8,10H2,1-2H3/t15-,18-/m0/s1
InChIKeyYYUUIEREOUEOSX-YJBOKZPZSA-N
MW394.48 g/mol
LogP2.22
Rot. Bonds3

About (3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol

(3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol (PubChem CID 67050700) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol
PubChem CID67050700
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name(3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1ccc([C@@H]3CCNC[C@@H]3O)cc1OCC2
InChIInChI=1S/C21H26N6O2/c1-13(2)27-21(23-12-24-27)17-11-26-7-8-29-19-9-14(3-4-16(19)20(26)25-17)15-5-6-22-10-18(15)28/h3-4,9,11-13,15,18,22,28H,5-8,10H2,1-2H3/t15-,18-/m0/s1
InChIKeyYYUUIEREOUEOSX-YJBOKZPZSA-N
XLogP2.22
TPSA90.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol?
The IUPAC name of (3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol (CID 67050700) is (3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol.
What is the SMILES notation for (3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol?
The canonical SMILES for (3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol is CC(C)n1ncnc1-c1cn2c(n1)-c1ccc([C@@H]3CCNC[C@@H]3O)cc1OCC2.
What is the InChIKey of (3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol?
The InChIKey is YYUUIEREOUEOSX-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-13(2)27-21(23-12-24-27)17-11-26-7-8-29-19-9-14(3-4-16(19)20(26)25-17)15-5-6-22-10-18(15)28/h3-4,9,11-13,15,18,22,28H,5-8,10H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of (3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol?
(3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol has a molecular weight of 394.48 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-3-ol is sourced from PubChem (CID 67050700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).