[(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol

C25H23FN2O5S — CID 54653168

IUPAC[(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
SMILESO=S(=O)(c1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23FN2O5S/c26-18-6-2-4-8-24(18)34(30,31)28-13-20-25(17-5-1-3-7-19(17)28)21(14-29)27(20)12-16-9-10-22-23(11-16)33-15-32-22/h1-11,20-21,25,29H,12-15H2/t20-,21+,25+/m0/s1
InChIKeyRPVZUWGFGIQYEF-BPYKYCOYSA-N
MW482.53 g/mol
LogP3.09
Rot. Bonds5

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

[(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol (PubChem CID 54653168) has the molecular formula C25H23FN2O5S and a molecular weight of 482.53 g/mol. Its IUPAC name is [(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol.

Molecular Properties

Compound Name[(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
PubChem CID54653168
Molecular FormulaC25H23FN2O5S
Molecular Weight482.53 g/mol
Exact Mass482.13
IUPAC Name[(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
SMILESO=S(=O)(c1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23FN2O5S/c26-18-6-2-4-8-24(18)34(30,31)28-13-20-25(17-5-1-3-7-19(17)28)21(14-29)27(20)12-16-9-10-22-23(11-16)33-15-32-22/h1-11,20-21,25,29H,12-15H2/t20-,21+,25+/m0/s1
InChIKeyRPVZUWGFGIQYEF-BPYKYCOYSA-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 [(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(2-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 [(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The IUPAC name of [(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol (CID 54653168) is [(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol.
What is the SMILES notation for [(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The canonical SMILES for [(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol is O=S(=O)(c1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2.
What is the InChIKey of [(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The InChIKey is RPVZUWGFGIQYEF-BPYKYCOYSA-N. The full InChI is InChI=1S/C25H23FN2O5S/c26-18-6-2-4-8-24(18)34(30,31)28-13-20-25(17-5-1-3-7-19(17)28)21(14-29)27(20)12-16-9-10-22-23(11-16)33-15-32-22/h1-11,20-21,25,29H,12-15H2/t20-,21+,25+/m0/s1.
What are the key properties of [(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
[(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(2-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 [(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol is sourced from PubChem (CID 54653168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).