6-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one

C17H18N2O3 — CID 118743250

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one
SMILESO=c1ccc2c([nH]1)CCC(NCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C17H18N2O3/c20-17-6-2-12-8-13(3-4-14(12)19-17)18-9-11-1-5-15-16(7-11)22-10-21-15/h1-2,5-7,13,18H,3-4,8-10H2,(H,19,20)
InChIKeyCSXDVCSZPNUBRA-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.75
Rot. Bonds3

About 6-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one

6-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one (PubChem CID 118743250) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one
PubChem CID118743250
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one
SMILESO=c1ccc2c([nH]1)CCC(NCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C17H18N2O3/c20-17-6-2-12-8-13(3-4-14(12)19-17)18-9-11-1-5-15-16(7-11)22-10-21-15/h1-2,5-7,13,18H,3-4,8-10H2,(H,19,20)
InChIKeyCSXDVCSZPNUBRA-UHFFFAOYSA-N
XLogP1.75
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one (CID 118743250) is 6-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one is O=c1ccc2c([nH]1)CCC(NCc1ccc3c(c1)OCO3)C2.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The InChIKey is CSXDVCSZPNUBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-17-6-2-12-8-13(3-4-14(12)19-17)18-9-11-1-5-15-16(7-11)22-10-21-15/h1-2,5-7,13,18H,3-4,8-10H2,(H,19,20).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one?
6-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one has a molecular weight of 298.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one is sourced from PubChem (CID 118743250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).