[(1S,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-fluorophenyl)methanone

C26H23FN2O4 — CID 54652734

IUPAC[(1S,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H23FN2O4/c27-19-7-3-1-5-17(19)26(31)29-13-21-25(18-6-2-4-8-20(18)29)22(14-30)28(21)12-16-9-10-23-24(11-16)33-15-32-23/h1-11,21-22,25,30H,12-15H2/t21-,22-,25+/m1/s1
InChIKeyAAJIKCSTSBPVLC-RQTOMXEWSA-N
MW446.48 g/mol
LogP3.54
Rot. Bonds4

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

[(1S,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-fluorophenyl)methanone (PubChem CID 54652734) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is [(1S,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[(1S,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-fluorophenyl)methanone
PubChem CID54652734
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name[(1S,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H23FN2O4/c27-19-7-3-1-5-17(19)26(31)29-13-21-25(18-6-2-4-8-20(18)29)22(14-30)28(21)12-16-9-10-23-24(11-16)33-15-32-23/h1-11,21-22,25,30H,12-15H2/t21-,22-,25+/m1/s1
InChIKeyAAJIKCSTSBPVLC-RQTOMXEWSA-N
XLogP3.54
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [(1S,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-fluorophenyl)methanone (CID 54652734) is [(1S,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [(1S,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [(1S,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2.
What is the InChIKey of [(1S,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-fluorophenyl)methanone?
The InChIKey is AAJIKCSTSBPVLC-RQTOMXEWSA-N. The full InChI is InChI=1S/C26H23FN2O4/c27-19-7-3-1-5-17(19)26(31)29-13-21-25(18-6-2-4-8-20(18)29)22(14-30)28(21)12-16-9-10-23-24(11-16)33-15-32-23/h1-11,21-22,25,30H,12-15H2/t21-,22-,25+/m1/s1.
What are the key properties of [(1S,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-fluorophenyl)methanone?
[(1S,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-fluorophenyl)methanone has a molecular weight of 446.48 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 54652734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).