4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one

C24H27FN4O3 — CID 121415456

IUPAC4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
SMILESO=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCOC2
InChIInChI=1S/C24H27FN4O3/c25-18-3-2-17-4-7-27-24(19(17)14-18)29-11-9-28(10-12-29)8-1-6-26-21-15-23(30)32-22-5-13-31-16-20(21)22/h2-4,7,14-15,26H,1,5-6,8-13,16H2
InChIKeyVZYVBNMAUUYIHP-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.02
Rot. Bonds6

About 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one

4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one (PubChem CID 121415456) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one.

Molecular Properties

Compound Name4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
PubChem CID121415456
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
SMILESO=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCOC2
InChIInChI=1S/C24H27FN4O3/c25-18-3-2-17-4-7-27-24(19(17)14-18)29-11-9-28(10-12-29)8-1-6-26-21-15-23(30)32-22-5-13-31-16-20(21)22/h2-4,7,14-15,26H,1,5-6,8-13,16H2
InChIKeyVZYVBNMAUUYIHP-UHFFFAOYSA-N
XLogP3.02
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one?
The IUPAC name of 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one (CID 121415456) is 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one.
What is the SMILES notation for 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one?
The canonical SMILES for 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one is O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCOC2.
What is the InChIKey of 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one?
The InChIKey is VZYVBNMAUUYIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c25-18-3-2-17-4-7-27-24(19(17)14-18)29-11-9-28(10-12-29)8-1-6-26-21-15-23(30)32-22-5-13-31-16-20(21)22/h2-4,7,14-15,26H,1,5-6,8-13,16H2.
What are the key properties of 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one?
4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one has a molecular weight of 438.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one is sourced from PubChem (CID 121415456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).