4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-3-methylchromen-2-one

C26H27FN4O2 — CID 121417642

IUPAC4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-3-methylchromen-2-one
SMILESCc1c(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2oc1=O
InChIInChI=1S/C26H27FN4O2/c1-18-24(21-5-2-3-6-23(21)33-26(18)32)28-10-4-12-30-13-15-31(16-14-30)25-22-17-20(27)8-7-19(22)9-11-29-25/h2-3,5-9,11,17,28H,4,10,12-16H2,1H3
InChIKeyLXJZPRWEDAJONU-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.41
Rot. Bonds6

About 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-3-methylchromen-2-one

4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-3-methylchromen-2-one (PubChem CID 121417642) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-3-methylchromen-2-one.

Molecular Properties

Compound Name4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-3-methylchromen-2-one
PubChem CID121417642
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-3-methylchromen-2-one
SMILESCc1c(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2oc1=O
InChIInChI=1S/C26H27FN4O2/c1-18-24(21-5-2-3-6-23(21)33-26(18)32)28-10-4-12-30-13-15-31(16-14-30)25-22-17-20(27)8-7-19(22)9-11-29-25/h2-3,5-9,11,17,28H,4,10,12-16H2,1H3
InChIKeyLXJZPRWEDAJONU-UHFFFAOYSA-N
XLogP4.41
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-3-methylchromen-2-one?
The IUPAC name of 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-3-methylchromen-2-one (CID 121417642) is 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-3-methylchromen-2-one.
What is the SMILES notation for 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-3-methylchromen-2-one?
The canonical SMILES for 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-3-methylchromen-2-one is Cc1c(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2oc1=O.
What is the InChIKey of 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-3-methylchromen-2-one?
The InChIKey is LXJZPRWEDAJONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-18-24(21-5-2-3-6-23(21)33-26(18)32)28-10-4-12-30-13-15-31(16-14-30)25-22-17-20(27)8-7-19(22)9-11-29-25/h2-3,5-9,11,17,28H,4,10,12-16H2,1H3.
What are the key properties of 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-3-methylchromen-2-one?
4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-3-methylchromen-2-one has a molecular weight of 446.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-3-methylchromen-2-one is sourced from PubChem (CID 121417642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).