[(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol

C25H23FN2O5S — CID 54652412

IUPAC[(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
SMILESO=S(=O)(c1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23FN2O5S/c26-17-6-8-18(9-7-17)34(30,31)28-13-21-25(19-3-1-2-4-20(19)28)22(14-29)27(21)12-16-5-10-23-24(11-16)33-15-32-23/h1-11,21-22,25,29H,12-15H2/t21-,22+,25+/m1/s1
InChIKeyLVICBAVDXUVLQS-SLSDLSHTSA-N
MW482.53 g/mol
LogP3.09
Rot. Bonds5

About [(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol

[(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol (PubChem CID 54652412) has the molecular formula C25H23FN2O5S and a molecular weight of 482.53 g/mol. Its IUPAC name is [(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol.

Molecular Properties

Compound Name[(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
PubChem CID54652412
Molecular FormulaC25H23FN2O5S
Molecular Weight482.53 g/mol
Exact Mass482.13
IUPAC Name[(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
SMILESO=S(=O)(c1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23FN2O5S/c26-17-6-8-18(9-7-17)34(30,31)28-13-21-25(19-3-1-2-4-20(19)28)22(14-29)27(21)12-16-5-10-23-24(11-16)33-15-32-23/h1-11,21-22,25,29H,12-15H2/t21-,22+,25+/m1/s1
InChIKeyLVICBAVDXUVLQS-SLSDLSHTSA-N
XLogP3.09
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The IUPAC name of [(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol (CID 54652412) is [(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol.
What is the SMILES notation for [(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The canonical SMILES for [(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol is O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2.
What is the InChIKey of [(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The InChIKey is LVICBAVDXUVLQS-SLSDLSHTSA-N. The full InChI is InChI=1S/C25H23FN2O5S/c26-17-6-8-18(9-7-17)34(30,31)28-13-21-25(19-3-1-2-4-20(19)28)22(14-29)27(21)12-16-5-10-23-24(11-16)33-15-32-23/h1-11,21-22,25,29H,12-15H2/t21-,22+,25+/m1/s1.
What are the key properties of [(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
[(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol has a molecular weight of 482.53 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol is sourced from PubChem (CID 54652412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).