2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide

C29H36N6O3 — CID 126679857

IUPAC2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide
SMILESCC(C)N1CCN(c2ccc(-c3ccc4c(c3)OCc3nc(CN5CCOCC5)cn3-4)c(C(N)=O)c2)CC1
InChIInChI=1S/C29H36N6O3/c1-20(2)33-7-9-34(10-8-33)23-4-5-24(25(16-23)29(30)36)21-3-6-26-27(15-21)38-19-28-31-22(18-35(26)28)17-32-11-13-37-14-12-32/h3-6,15-16,18,20H,7-14,17,19H2,1-2H3,(H2,30,36)
InChIKeyQWBHBDHVODWYTK-UHFFFAOYSA-N
MW516.65 g/mol
LogP2.89
Rot. Bonds6

About 2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide

2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide (PubChem CID 126679857) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide
PubChem CID126679857
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide
SMILESCC(C)N1CCN(c2ccc(-c3ccc4c(c3)OCc3nc(CN5CCOCC5)cn3-4)c(C(N)=O)c2)CC1
InChIInChI=1S/C29H36N6O3/c1-20(2)33-7-9-34(10-8-33)23-4-5-24(25(16-23)29(30)36)21-3-6-26-27(15-21)38-19-28-31-22(18-35(26)28)17-32-11-13-37-14-12-32/h3-6,15-16,18,20H,7-14,17,19H2,1-2H3,(H2,30,36)
InChIKeyQWBHBDHVODWYTK-UHFFFAOYSA-N
XLogP2.89
TPSA89.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide with MolForge

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Related Compounds

8-methyl-2-(2-morpholin-4-ylethyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126651399
2-(morpholin-4-ylmethyl)-7-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126679806
2-(morpholin-4-ylmethyl)-7-[4-[(1-propan-2-ylazetidin-3-yl)methyl]phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 145268987
2-(morpholin-4-ylmethyl)-7-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 145269000
1-methyl-2-(morpholin-4-ylmethyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126679861
7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126651489
[8-methyl-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methanol
CID 126680532
4-[[7-[4-(4-methylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazin-2-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 126680355
tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate
CID 126680327
11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene
CID 145269004
ethane;8-methyl-2-(3-methylsulfanylpropyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 145269032
7-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126651046

Frequently Asked Questions

What is the IUPAC name of 2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide?
The IUPAC name of 2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide (CID 126679857) is 2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide.
What is the SMILES notation for 2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide?
The canonical SMILES for 2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide is CC(C)N1CCN(c2ccc(-c3ccc4c(c3)OCc3nc(CN5CCOCC5)cn3-4)c(C(N)=O)c2)CC1.
What is the InChIKey of 2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide?
The InChIKey is QWBHBDHVODWYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-20(2)33-7-9-34(10-8-33)23-4-5-24(25(16-23)29(30)36)21-3-6-26-27(15-21)38-19-28-31-22(18-35(26)28)17-32-11-13-37-14-12-32/h3-6,15-16,18,20H,7-14,17,19H2,1-2H3,(H2,30,36).
What are the key properties of 2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide?
2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide has a molecular weight of 516.65 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide is sourced from PubChem (CID 126679857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).