ethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride

C58H66Cl2F2N10O8Si — CID 158553206

IUPACethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride
SMILESCCO.C[Si](C)(C)CCOCn1c(C(O)CN2CCN(c3nccc4ccc(F)cc34)CC2)nc2c(=O)oc3ccccc3c21.Cl.Cl.O=c1oc2ccccc2c2nc(C(O)CN3CCN(c4nccc5ccc(F)cc45)CC3)[nH]c12
InChIInChI=1S/C31H36FN5O4Si.C25H22FN5O3.C2H6O.2ClH/c1-42(2,3)17-16-40-20-37-28-23-6-4-5-7-26(23)41-31(39)27(28)34-30(37)25(38)19-35-12-14-36(15-13-35)29-24-18-22(32)9-8-21(24)10-11-33-29;26-16-6-5-15-7-8-27-24(18(15)13-16)31-11-9-30(10-12-31)14-19(32)23-28-21-17-3-1-2-4-20(17)34-25(33)22(21)29-23;1-2-3;;/h4-11,18,25,38H,12-17,19-20H2,1-3H3;1-8,13,19,32H,9-12,14H2,(H,28,29);3H,2H2,1H3;2*1H
InChIKeyFZRFZYCBEZWSTI-UHFFFAOYSA-N
MW1168.22 g/mol
LogP9.05
Rot. Bonds13

About ethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride

ethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride (PubChem CID 158553206) has the molecular formula C58H66Cl2F2N10O8Si and a molecular weight of 1168.22 g/mol. Its IUPAC name is ethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride.

Molecular Properties

Compound Nameethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride
PubChem CID158553206
Molecular FormulaC58H66Cl2F2N10O8Si
Molecular Weight1168.22 g/mol
Exact Mass1166.42
IUPAC Nameethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride
SMILESCCO.C[Si](C)(C)CCOCn1c(C(O)CN2CCN(c3nccc4ccc(F)cc34)CC2)nc2c(=O)oc3ccccc3c21.Cl.Cl.O=c1oc2ccccc2c2nc(C(O)CN3CCN(c4nccc5ccc(F)cc45)CC3)[nH]c12
InChIInChI=1S/C31H36FN5O4Si.C25H22FN5O3.C2H6O.2ClH/c1-42(2,3)17-16-40-20-37-28-23-6-4-5-7-26(23)41-31(39)27(28)34-30(37)25(38)19-35-12-14-36(15-13-35)29-24-18-22(32)9-8-21(24)10-11-33-29;26-16-6-5-15-7-8-27-24(18(15)13-16)31-11-9-30(10-12-31)14-19(32)23-28-21-17-3-1-2-4-20(17)34-25(33)22(21)29-23;1-2-3;;/h4-11,18,25,38H,12-17,19-20H2,1-3H3;1-8,13,19,32H,9-12,14H2,(H,28,29);3H,2H2,1H3;2*1H
InChIKeyFZRFZYCBEZWSTI-UHFFFAOYSA-N
XLogP9.05
TPSA215.58 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.22
LogP ≤ 59.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze ethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride with MolForge

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Related Compounds

2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one
CID 121429780
ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine
CID 145101564
3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide
CID 121433130
2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one
CID 121429872
4-(4-chloro-2-oxobutyl)chromen-2-one;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;7-fluoro-1-piperidin-1-ylisoquinoline
CID 157395465
1-chloro-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propan-2-ol;2-(chloromethyl)oxirane;7-fluoro-1-piperazin-1-ylisoquinoline
CID 162078266
[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]methanol
CID 121417659
2-[[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-2-yl]methylamino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one
CID 158522541
4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one
CID 155549145
1-(4-fluorophenyl)-4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butan-1-ol;hydrochloride
CID 45263983
N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102347
6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one
CID 121415524

Frequently Asked Questions

What is the IUPAC name of ethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride?
The IUPAC name of ethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride (CID 158553206) is ethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride.
What is the SMILES notation for ethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride?
The canonical SMILES for ethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride is CCO.C[Si](C)(C)CCOCn1c(C(O)CN2CCN(c3nccc4ccc(F)cc34)CC2)nc2c(=O)oc3ccccc3c21.Cl.Cl.O=c1oc2ccccc2c2nc(C(O)CN3CCN(c4nccc5ccc(F)cc45)CC3)[nH]c12.
What is the InChIKey of ethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride?
The InChIKey is FZRFZYCBEZWSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O4Si.C25H22FN5O3.C2H6O.2ClH/c1-42(2,3)17-16-40-20-37-28-23-6-4-5-7-26(23)41-31(39)27(28)34-30(37)25(38)19-35-12-14-36(15-13-35)29-24-18-22(32)9-8-21(24)10-11-33-29;26-16-6-5-15-7-8-27-24(18(15)13-16)31-11-9-30(10-12-31)14-19(32)23-28-21-17-3-1-2-4-20(17)34-25(33)22(21)29-23;1-2-3;;/h4-11,18,25,38H,12-17,19-20H2,1-3H3;1-8,13,19,32H,9-12,14H2,(H,28,29);3H,2H2,1H3;2*1H.
What are the key properties of ethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride?
ethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride has a molecular weight of 1168.22 g/mol, XLogP of 9.05, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride is sourced from PubChem (CID 158553206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).