6-(chloromethyl)-8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazine;bis(6-(chloromethyl)-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one);[8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-6-yl]methanol;thionyl dichloride;tribromoborane

C50H61BBr3Cl5N12O10S — CID 159321952

IUPAC6-(chloromethyl)-8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazine;bis(6-(chloromethyl)-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one);[8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-6-yl]methanol;thionyl dichloride;tribromoborane
SMILESBrB(Br)Br.COc1nc(CCl)cn2c(C3CCOCC3)ncc12.COc1nc(CO)cn2c(C3CCOCC3)ncc12.O=S(Cl)Cl.O=c1[nH]c(CCl)cn2c(C3CCOCC3)ncc12.O=c1[nH]c(CCl)cn2c(C3CCOCC3)ncc12
InChIInChI=1S/C13H16ClN3O2.C13H17N3O3.2C12H14ClN3O2.BBr3.Cl2OS/c1-18-13-11-7-15-12(9-2-4-19-5-3-9)17(11)8-10(6-14)16-13;1-18-13-11-6-14-12(9-2-4-19-5-3-9)16(11)7-10(8-17)15-13;2*13-5-9-7-16-10(12(17)15-9)6-14-11(16)8-1-3-18-4-2-8;2-1(3)4;1-4(2)3/h7-9H,2-6H2,1H3;6-7,9,17H,2-5,8H2,1H3;2*6-8H,1-5H2,(H,15,17);;
InChIKeyLDWMFBFOVRQQQD-UHFFFAOYSA-N
MW1449.97 g/mol
LogP10.00
Rot. Bonds10

About 6-(chloromethyl)-8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazine;bis(6-(chloromethyl)-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one);[8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-6-yl]methanol;thionyl dichloride;tribromoborane

6-(chloromethyl)-8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazine;bis(6-(chloromethyl)-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one);[8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-6-yl]methanol;thionyl dichloride;tribromoborane (PubChem CID 159321952) has the molecular formula C50H61BBr3Cl5N12O10S and a molecular weight of 1449.97 g/mol. Its IUPAC name is 6-(chloromethyl)-8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazine;bis(6-(chloromethyl)-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one);[8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-6-yl]methanol;thionyl dichloride;tribromoborane.

Molecular Properties

Compound Name6-(chloromethyl)-8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazine;bis(6-(chloromethyl)-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one);[8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-6-yl]methanol;thionyl dichloride;tribromoborane
PubChem CID159321952
Molecular FormulaC50H61BBr3Cl5N12O10S
Molecular Weight1449.97 g/mol
Exact Mass1444.04
IUPAC Name6-(chloromethyl)-8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazine;bis(6-(chloromethyl)-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one);[8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-6-yl]methanol;thionyl dichloride;tribromoborane
SMILESBrB(Br)Br.COc1nc(CCl)cn2c(C3CCOCC3)ncc12.COc1nc(CO)cn2c(C3CCOCC3)ncc12.O=S(Cl)Cl.O=c1[nH]c(CCl)cn2c(C3CCOCC3)ncc12.O=c1[nH]c(CCl)cn2c(C3CCOCC3)ncc12
InChIInChI=1S/C13H16ClN3O2.C13H17N3O3.2C12H14ClN3O2.BBr3.Cl2OS/c1-18-13-11-7-15-12(9-2-4-19-5-3-9)17(11)8-10(6-14)16-13;1-18-13-11-6-14-12(9-2-4-19-5-3-9)16(11)7-10(8-17)15-13;2*13-5-9-7-16-10(12(17)15-9)6-14-11(16)8-1-3-18-4-2-8;2-1(3)4;1-4(2)3/h7-9H,2-6H2,1H3;6-7,9,17H,2-5,8H2,1H3;2*6-8H,1-5H2,(H,15,17);;
InChIKeyLDWMFBFOVRQQQD-UHFFFAOYSA-N
XLogP10.00
TPSA253.38 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.97
LogP ≤ 510.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-(chloromethyl)-8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazine;bis(6-(chloromethyl)-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one);[8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-6-yl]methanol;thionyl dichloride;tribromoborane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazine;bis(6-(chloromethyl)-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one);[8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-6-yl]methanol;thionyl dichloride;tribromoborane?
The IUPAC name of 6-(chloromethyl)-8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazine;bis(6-(chloromethyl)-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one);[8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-6-yl]methanol;thionyl dichloride;tribromoborane (CID 159321952) is 6-(chloromethyl)-8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazine;bis(6-(chloromethyl)-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one);[8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-6-yl]methanol;thionyl dichloride;tribromoborane.
What is the SMILES notation for 6-(chloromethyl)-8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazine;bis(6-(chloromethyl)-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one);[8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-6-yl]methanol;thionyl dichloride;tribromoborane?
The canonical SMILES for 6-(chloromethyl)-8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazine;bis(6-(chloromethyl)-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one);[8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-6-yl]methanol;thionyl dichloride;tribromoborane is BrB(Br)Br.COc1nc(CCl)cn2c(C3CCOCC3)ncc12.COc1nc(CO)cn2c(C3CCOCC3)ncc12.O=S(Cl)Cl.O=c1[nH]c(CCl)cn2c(C3CCOCC3)ncc12.O=c1[nH]c(CCl)cn2c(C3CCOCC3)ncc12.
What is the InChIKey of 6-(chloromethyl)-8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazine;bis(6-(chloromethyl)-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one);[8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-6-yl]methanol;thionyl dichloride;tribromoborane?
The InChIKey is LDWMFBFOVRQQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2.C13H17N3O3.2C12H14ClN3O2.BBr3.Cl2OS/c1-18-13-11-7-15-12(9-2-4-19-5-3-9)17(11)8-10(6-14)16-13;1-18-13-11-6-14-12(9-2-4-19-5-3-9)16(11)7-10(8-17)15-13;2*13-5-9-7-16-10(12(17)15-9)6-14-11(16)8-1-3-18-4-2-8;2-1(3)4;1-4(2)3/h7-9H,2-6H2,1H3;6-7,9,17H,2-5,8H2,1H3;2*6-8H,1-5H2,(H,15,17);;.
What are the key properties of 6-(chloromethyl)-8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazine;bis(6-(chloromethyl)-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one);[8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-6-yl]methanol;thionyl dichloride;tribromoborane?
6-(chloromethyl)-8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazine;bis(6-(chloromethyl)-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one);[8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-6-yl]methanol;thionyl dichloride;tribromoborane has a molecular weight of 1449.97 g/mol, XLogP of 10.00, 10 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazine;bis(6-(chloromethyl)-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one);[8-methoxy-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-6-yl]methanol;thionyl dichloride;tribromoborane is sourced from PubChem (CID 159321952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).