4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one

C24H27FN4O4S — CID 155538148

IUPAC4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one
SMILESO=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCS(=O)(=O)C2
InChIInChI=1S/C24H27FN4O4S/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)33-22-5-13-34(31,32)16-20(21)22/h2-4,7,14-15,26H,1,5-6,8-13,16H2
InChIKeyRLIMKAAJGCMTSO-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.42
Rot. Bonds6

About 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one

4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one (PubChem CID 155538148) has the molecular formula C24H27FN4O4S and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one.

Molecular Properties

Compound Name4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one
PubChem CID155538148
Molecular FormulaC24H27FN4O4S
Molecular Weight486.57 g/mol
Exact Mass486.17
IUPAC Name4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one
SMILESO=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCS(=O)(=O)C2
InChIInChI=1S/C24H27FN4O4S/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)33-22-5-13-34(31,32)16-20(21)22/h2-4,7,14-15,26H,1,5-6,8-13,16H2
InChIKeyRLIMKAAJGCMTSO-UHFFFAOYSA-N
XLogP2.42
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one?
The IUPAC name of 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one (CID 155538148) is 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one.
What is the SMILES notation for 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one?
The canonical SMILES for 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one is O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCS(=O)(=O)C2.
What is the InChIKey of 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one?
The InChIKey is RLIMKAAJGCMTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4S/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)33-22-5-13-34(31,32)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]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one?
4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one has a molecular weight of 486.57 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one is sourced from PubChem (CID 155538148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).