3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide

C25H23FN4O3 — CID 121433130

IUPAC3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide
SMILESO=C(CCN1CCN(c2nccc3ccc(F)cc23)CC1)Nc1cc(=O)oc2ccccc12
InChIInChI=1S/C25H23FN4O3/c26-18-6-5-17-7-9-27-25(20(17)15-18)30-13-11-29(12-14-30)10-8-23(31)28-21-16-24(32)33-22-4-2-1-3-19(21)22/h1-7,9,15-16H,8,10-14H2,(H,28,31)
InChIKeyQJPCBNBUJGJKKZ-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.63
Rot. Bonds5

About 3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide

3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide (PubChem CID 121433130) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide.

Molecular Properties

Compound Name3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide
PubChem CID121433130
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide
SMILESO=C(CCN1CCN(c2nccc3ccc(F)cc23)CC1)Nc1cc(=O)oc2ccccc12
InChIInChI=1S/C25H23FN4O3/c26-18-6-5-17-7-9-27-25(20(17)15-18)30-13-11-29(12-14-30)10-8-23(31)28-21-16-24(32)33-22-4-2-1-3-19(21)22/h1-7,9,15-16H,8,10-14H2,(H,28,31)
InChIKeyQJPCBNBUJGJKKZ-UHFFFAOYSA-N
XLogP3.63
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide?
The IUPAC name of 3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide (CID 121433130) is 3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide.
What is the SMILES notation for 3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide?
The canonical SMILES for 3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide is O=C(CCN1CCN(c2nccc3ccc(F)cc23)CC1)Nc1cc(=O)oc2ccccc12.
What is the InChIKey of 3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide?
The InChIKey is QJPCBNBUJGJKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c26-18-6-5-17-7-9-27-25(20(17)15-18)30-13-11-29(12-14-30)10-8-23(31)28-21-16-24(32)33-22-4-2-1-3-19(21)22/h1-7,9,15-16H,8,10-14H2,(H,28,31).
What are the key properties of 3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide?
3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide has a molecular weight of 446.48 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide is sourced from PubChem (CID 121433130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).