(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 24956186) has the molecular formula C33H31FN4O4 and a molecular weight of 566.63 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name	(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID	24956186
Molecular Formula	C33H31FN4O4
Molecular Weight	566.63 g/mol
Exact Mass	566.23
IUPAC Name	(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILES	O=C1[C@H]2Cc3c([nH]c4cc(F)ccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1C1CCN(Cc2ccccc2)CC1
InChI	InChI=1S/C33H31FN4O4/c34-22-7-8-24-25-16-27-33(40)37(23-10-12-36(13-11-23)17-20-4-2-1-3-5-20)18-30(39)38(27)32(31(25)35-26(24)15-22)21-6-9-28-29(14-21)42-19-41-28/h1-9,14-15,23,27,32,35H,10-13,16-19H2/t27-,32-/m1/s1
InChIKey	QQTFGAHOHIMQCZ-WXGMZPBLSA-N
XLogP	4.39
TPSA	78.11 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 24956186) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

What is the SMILES notation for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The canonical SMILES for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1[C@H]2Cc3c([nH]c4cc(F)ccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1C1CCN(Cc2ccccc2)CC1.

What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The InChIKey is QQTFGAHOHIMQCZ-WXGMZPBLSA-N. The full InChI is InChI=1S/C33H31FN4O4/c34-22-7-8-24-25-16-27-33(40)37(23-10-12-36(13-11-23)17-20-4-2-1-3-5-20)18-30(39)38(27)32(31(25)35-26(24)15-22)21-6-9-28-29(14-21)42-19-41-28/h1-9,14-15,23,27,32,35H,10-13,16-19H2/t27-,32-/m1/s1.

What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 566.63 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 24956186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).