9-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

C25H30N8O — CID 123354906

IUPAC9-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCC(C)c1nc(-c2cn3c(n2)-c2ccc(-c4ccnn4C4CCN(C)CC4)cc2OCC3)n[nH]1
InChIInChI=1S/C25H30N8O/c1-16(2)23-28-24(30-29-23)20-15-32-12-13-34-22-14-17(4-5-19(22)25(32)27-20)21-6-9-26-33(21)18-7-10-31(3)11-8-18/h4-6,9,14-16,18H,7-8,10-13H2,1-3H3,(H,28,29,30)
InChIKeyCDMGDMPQMYELFA-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.98
Rot. Bonds4

About 9-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

9-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (PubChem CID 123354906) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 9-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

Molecular Properties

Compound Name9-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
PubChem CID123354906
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name9-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCC(C)c1nc(-c2cn3c(n2)-c2ccc(-c4ccnn4C4CCN(C)CC4)cc2OCC3)n[nH]1
InChIInChI=1S/C25H30N8O/c1-16(2)23-28-24(30-29-23)20-15-32-12-13-34-22-14-17(4-5-19(22)25(32)27-20)21-6-9-26-33(21)18-7-10-31(3)11-8-18/h4-6,9,14-16,18H,7-8,10-13H2,1-3H3,(H,28,29,30)
InChIKeyCDMGDMPQMYELFA-UHFFFAOYSA-N
XLogP3.98
TPSA89.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine with MolForge

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

Launch Full Analysis

Related Compounds

[1-[4-(5-propan-2-yl-1H-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]piperidin-4-yl]methanol
CID 67065825
2-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
CID 58204320
amino-[2-(2-propan-2-ylpyrazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]methanol
CID 89460763
5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine
CID 58205022
12-chloro-4-(5-propan-2-yl-1H-imidazol-2-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
CID 87255924
2-[2-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]imidazol-1-yl]ethanol
CID 58204425
2-[4-[2-(5-amino-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
CID 58204343
(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
methyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate
CID 58204347
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
2-[4-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
CID 58204851
9-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]imidazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 58204593

Frequently Asked Questions

What is the IUPAC name of 9-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The IUPAC name of 9-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (CID 123354906) is 9-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.
What is the SMILES notation for 9-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The canonical SMILES for 9-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is CC(C)c1nc(-c2cn3c(n2)-c2ccc(-c4ccnn4C4CCN(C)CC4)cc2OCC3)n[nH]1.
What is the InChIKey of 9-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The InChIKey is CDMGDMPQMYELFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-16(2)23-28-24(30-29-23)20-15-32-12-13-34-22-14-17(4-5-19(22)25(32)27-20)21-6-9-26-33(21)18-7-10-31(3)11-8-18/h4-6,9,14-16,18H,7-8,10-13H2,1-3H3,(H,28,29,30).
What are the key properties of 9-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
9-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine has a molecular weight of 458.57 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 123354906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).