1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-1,4-thiazinane 1-oxide

C23H24FN5OS — CID 177000679

IUPAC1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-1,4-thiazinane 1-oxide
SMILESCC(C)c1nc(N=S2(=O)CCNCC2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C23H24FN5OS/c1-14(2)22-21(15-3-5-17(24)6-4-15)18-11-16-13-26-28-20(16)12-19(18)23(27-22)29-31(30)9-7-25-8-10-31/h3-6,11-14,25H,7-10H2,1-2H3,(H,26,28)
InChIKeyAYISNVVSNCLLEP-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.74
Rot. Bonds3

About 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-1,4-thiazinane 1-oxide

1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-1,4-thiazinane 1-oxide (PubChem CID 177000679) has the molecular formula C23H24FN5OS and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-1,4-thiazinane 1-oxide
PubChem CID177000679
Molecular FormulaC23H24FN5OS
Molecular Weight437.54 g/mol
Exact Mass437.17
IUPAC Name1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-1,4-thiazinane 1-oxide
SMILESCC(C)c1nc(N=S2(=O)CCNCC2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C23H24FN5OS/c1-14(2)22-21(15-3-5-17(24)6-4-15)18-11-16-13-26-28-20(16)12-19(18)23(27-22)29-31(30)9-7-25-8-10-31/h3-6,11-14,25H,7-10H2,1-2H3,(H,26,28)
InChIKeyAYISNVVSNCLLEP-UHFFFAOYSA-N
XLogP4.74
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-1,4-thiazinane 1-oxide?
The IUPAC name of 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-1,4-thiazinane 1-oxide (CID 177000679) is 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-1,4-thiazinane 1-oxide?
The canonical SMILES for 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-1,4-thiazinane 1-oxide is CC(C)c1nc(N=S2(=O)CCNCC2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1.
What is the InChIKey of 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-1,4-thiazinane 1-oxide?
The InChIKey is AYISNVVSNCLLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5OS/c1-14(2)22-21(15-3-5-17(24)6-4-15)18-11-16-13-26-28-20(16)12-19(18)23(27-22)29-31(30)9-7-25-8-10-31/h3-6,11-14,25H,7-10H2,1-2H3,(H,26,28).
What are the key properties of 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-1,4-thiazinane 1-oxide?
1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-1,4-thiazinane 1-oxide has a molecular weight of 437.54 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 177000679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).