(2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one

C25H28F2N2O3 — CID 162101210

IUPAC(2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one
SMILESCC(=O)c1cn2c(cc1=O)-c1cc(N3CC(F)(F)C3)c3c(c1C[C@H]2C(C)(C)C)C[C@H](C)O3
InChIInChI=1S/C25H28F2N2O3/c1-13-6-17-15-8-22(24(3,4)5)29-10-18(14(2)30)21(31)9-19(29)16(15)7-20(23(17)32-13)28-11-25(26,27)12-28/h7,9-10,13,22H,6,8,11-12H2,1-5H3/t13-,22-/m0/s1
InChIKeyZEXFAUVLDXAGKY-XMHCIUCPSA-N
MW442.51 g/mol
LogP4.64
Rot. Bonds2

About (2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one

(2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one (PubChem CID 162101210) has the molecular formula C25H28F2N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is (2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one.

Molecular Properties

Compound Name(2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one
PubChem CID162101210
Molecular FormulaC25H28F2N2O3
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name(2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one
SMILESCC(=O)c1cn2c(cc1=O)-c1cc(N3CC(F)(F)C3)c3c(c1C[C@H]2C(C)(C)C)C[C@H](C)O3
InChIInChI=1S/C25H28F2N2O3/c1-13-6-17-15-8-22(24(3,4)5)29-10-18(14(2)30)21(31)9-19(29)16(15)7-20(23(17)32-13)28-11-25(26,27)12-28/h7,9-10,13,22H,6,8,11-12H2,1-5H3/t13-,22-/m0/s1
InChIKeyZEXFAUVLDXAGKY-XMHCIUCPSA-N
XLogP4.64
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one?
The IUPAC name of (2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one (CID 162101210) is (2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one.
What is the SMILES notation for (2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one?
The canonical SMILES for (2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one is CC(=O)c1cn2c(cc1=O)-c1cc(N3CC(F)(F)C3)c3c(c1C[C@H]2C(C)(C)C)C[C@H](C)O3.
What is the InChIKey of (2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one?
The InChIKey is ZEXFAUVLDXAGKY-XMHCIUCPSA-N. The full InChI is InChI=1S/C25H28F2N2O3/c1-13-6-17-15-8-22(24(3,4)5)29-10-18(14(2)30)21(31)9-19(29)16(15)7-20(23(17)32-13)28-11-25(26,27)12-28/h7,9-10,13,22H,6,8,11-12H2,1-5H3/t13-,22-/m0/s1.
What are the key properties of (2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one?
(2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one has a molecular weight of 442.51 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-8-acetyl-5-tert-butyl-12-(3,3-difluoroazetidin-1-yl)-2-methyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizin-9-one is sourced from PubChem (CID 162101210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).