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

C25H22FN5O3 — CID 121429780

IUPAC2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one
SMILESO=c1oc2ccccc2c2nc(C(O)CN3CCN(c4nccc5ccc(F)cc45)CC3)[nH]c12
InChIInChI=1S/C25H22FN5O3/c26-16-6-5-15-7-8-27-24(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/h1-8,13,19,32H,9-12,14H2,(H,28,29)
InChIKeyCATJDDYMPPZTCL-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.21
Rot. Bonds4

About 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]-3H-chromeno[3,4-d]imidazol-4-one (PubChem CID 121429780) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one.

Molecular Properties

Compound Name2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one
PubChem CID121429780
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one
SMILESO=c1oc2ccccc2c2nc(C(O)CN3CCN(c4nccc5ccc(F)cc45)CC3)[nH]c12
InChIInChI=1S/C25H22FN5O3/c26-16-6-5-15-7-8-27-24(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/h1-8,13,19,32H,9-12,14H2,(H,28,29)
InChIKeyCATJDDYMPPZTCL-UHFFFAOYSA-N
XLogP3.21
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one
CID 121429872
2-[[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-2-yl]methylamino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one
CID 158522541
(2S)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid
CID 121417730
1-amino-3-(4-isoquinolin-1-ylpiperazin-1-yl)propan-2-ol
CID 121415522
[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]methanol
CID 121417659
1-(4-fluorophenyl)-4-[4-(2-methylfuro[3,2-c]pyridin-4-yl)piperazin-1-yl]butan-1-ol;hydrochloride
CID 45263983
4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one
CID 155549145

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one?
The IUPAC name of 2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one (CID 121429780) is 2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one.
What is the SMILES notation for 2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one?
The canonical SMILES for 2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one is O=c1oc2ccccc2c2nc(C(O)CN3CCN(c4nccc5ccc(F)cc45)CC3)[nH]c12.
What is the InChIKey of 2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one?
The InChIKey is CATJDDYMPPZTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c26-16-6-5-15-7-8-27-24(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/h1-8,13,19,32H,9-12,14H2,(H,28,29).
What are the key properties of 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]-3H-chromeno[3,4-d]imidazol-4-one has a molecular weight of 459.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one is sourced from PubChem (CID 121429780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).