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

C26H36N6O2 — CID 66558594

IUPAC9-[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
SMILESCC(Oc1ccc2c(c1)OCCn1cc(-c3ncnn3C(C)C)nc1-2)C1CCN(C(C)C)CC1
InChIInChI=1S/C26H36N6O2/c1-17(2)30-10-8-20(9-11-30)19(5)34-21-6-7-22-24(14-21)33-13-12-31-15-23(29-25(22)31)26-27-16-28-32(26)18(3)4/h6-7,14-20H,8-13H2,1-5H3
InChIKeyIDDNRCQIEHPNNW-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.67
Rot. Bonds6

About 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

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 (PubChem CID 66558594) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID66558594
Molecular FormulaC26H36N6O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC Name9-[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
SMILESCC(Oc1ccc2c(c1)OCCn1cc(-c3ncnn3C(C)C)nc1-2)C1CCN(C(C)C)CC1
InChIInChI=1S/C26H36N6O2/c1-17(2)30-10-8-20(9-11-30)19(5)34-21-6-7-22-24(14-21)33-13-12-31-15-23(29-25(22)31)26-27-16-28-32(26)18(3)4/h6-7,14-20H,8-13H2,1-5H3
InChIKeyIDDNRCQIEHPNNW-UHFFFAOYSA-N
XLogP4.67
TPSA70.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
2-(4-methyl-1-propan-2-yl-1,3-diazet-1-ium-2-yl)-9-[1-(1-propan-2-ylazepan-4-yl)ethoxy]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 123698138
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
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
methyl 2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]acetate
CID 58204699
1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one
CID 58204935
[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174791917
S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine
CID 163781496
(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
(2S)-2-[[4-(2-propan-2-yl-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]oxy]propanamide
CID 58205017
ethyl 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]triazol-2-yl]propanoate
CID 89460721

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Oc1ccc2c(c1)OCCn1cc(-c3ncnn3C(C)C)nc1-2)C1CCN(C(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is IDDNRCQIEHPNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2/c1-17(2)30-10-8-20(9-11-30)19(5)34-21-6-7-22-24(14-21)33-13-12-31-15-23(29-25(22)31)26-27-16-28-32(26)18(3)4/h6-7,14-20H,8-13H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 464.61 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66558594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).