1-(2H-chromen-4-yl)-4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]butan-2-one

C26H26FN3O2 — CID 154977250

IUPAC1-(2H-chromen-4-yl)-4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]butan-2-one
SMILESO=C(CCN1CCN(c2nccc3ccc(F)cc23)CC1)CC1=CCOc2ccccc21
InChIInChI=1S/C26H26FN3O2/c27-21-6-5-19-7-10-28-26(24(19)18-21)30-14-12-29(13-15-30)11-8-22(31)17-20-9-16-32-25-4-2-1-3-23(20)25/h1-7,9-10,18H,8,11-17H2
InChIKeyRFBJTOZLKLHFPN-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.32
Rot. Bonds6

About 1-(2H-chromen-4-yl)-4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]butan-2-one

1-(2H-chromen-4-yl)-4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]butan-2-one (PubChem CID 154977250) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-(2H-chromen-4-yl)-4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]butan-2-one.

Molecular Properties

Compound Name1-(2H-chromen-4-yl)-4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]butan-2-one
PubChem CID154977250
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name1-(2H-chromen-4-yl)-4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]butan-2-one
SMILESO=C(CCN1CCN(c2nccc3ccc(F)cc23)CC1)CC1=CCOc2ccccc21
InChIInChI=1S/C26H26FN3O2/c27-21-6-5-19-7-10-28-26(24(19)18-21)30-14-12-29(13-15-30)11-8-22(31)17-20-9-16-32-25-4-2-1-3-23(20)25/h1-7,9-10,18H,8,11-17H2
InChIKeyRFBJTOZLKLHFPN-UHFFFAOYSA-N
XLogP4.32
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2H-chromen-4-yl)-4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]butan-2-one with MolForge

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Related Compounds

ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine
CID 145101564
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
3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide
CID 121433130
[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]methanol
CID 121417659
2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone
CID 110711471
1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide
CID 53102384
1-[4-(2-chloroethyl)piperazin-1-yl]isoquinolin-7-ol
CID 106542538
2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one
CID 121429780
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol
CID 106541481
methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate
CID 121433037
(2S)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid
CID 121417730
ethyl-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamic acid
CID 174501271

Frequently Asked Questions

What is the IUPAC name of 1-(2H-chromen-4-yl)-4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]butan-2-one?
The IUPAC name of 1-(2H-chromen-4-yl)-4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]butan-2-one (CID 154977250) is 1-(2H-chromen-4-yl)-4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]butan-2-one.
What is the SMILES notation for 1-(2H-chromen-4-yl)-4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]butan-2-one?
The canonical SMILES for 1-(2H-chromen-4-yl)-4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]butan-2-one is O=C(CCN1CCN(c2nccc3ccc(F)cc23)CC1)CC1=CCOc2ccccc21.
What is the InChIKey of 1-(2H-chromen-4-yl)-4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]butan-2-one?
The InChIKey is RFBJTOZLKLHFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c27-21-6-5-19-7-10-28-26(24(19)18-21)30-14-12-29(13-15-30)11-8-22(31)17-20-9-16-32-25-4-2-1-3-23(20)25/h1-7,9-10,18H,8,11-17H2.
What are the key properties of 1-(2H-chromen-4-yl)-4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]butan-2-one?
1-(2H-chromen-4-yl)-4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]butan-2-one has a molecular weight of 431.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-chromen-4-yl)-4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]butan-2-one is sourced from PubChem (CID 154977250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).