7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one

C23H24F4N6O2 — CID 166586367

IUPAC7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESCN1C2CCC1[C@@H](F)[C@@H](N(C)c1ccc(-c3cc4ncn(CC(F)(F)F)c(=O)c4cc3O)nn1)C2
InChIInChI=1S/C23H24F4N6O2/c1-31-12-3-5-17(31)21(24)18(7-12)32(2)20-6-4-15(29-30-20)13-8-16-14(9-19(13)34)22(35)33(11-28-16)10-23(25,26)27/h4,6,8-9,11-12,17-18,21,34H,3,5,7,10H2,1-2H3/t12?,17?,18-,21+/m0/s1
InChIKeyQTHVWDBMNVGZTG-COSZSSATSA-N
MW492.48 g/mol
LogP3.13
Rot. Bonds4

About 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one

7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one (PubChem CID 166586367) has the molecular formula C23H24F4N6O2 and a molecular weight of 492.48 g/mol. Its IUPAC name is 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one
PubChem CID166586367
Molecular FormulaC23H24F4N6O2
Molecular Weight492.48 g/mol
Exact Mass492.19
IUPAC Name7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESCN1C2CCC1[C@@H](F)[C@@H](N(C)c1ccc(-c3cc4ncn(CC(F)(F)F)c(=O)c4cc3O)nn1)C2
InChIInChI=1S/C23H24F4N6O2/c1-31-12-3-5-17(31)21(24)18(7-12)32(2)20-6-4-15(29-30-20)13-8-16-14(9-19(13)34)22(35)33(11-28-16)10-23(25,26)27/h4,6,8-9,11-12,17-18,21,34H,3,5,7,10H2,1-2H3/t12?,17?,18-,21+/m0/s1
InChIKeyQTHVWDBMNVGZTG-COSZSSATSA-N
XLogP3.13
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The IUPAC name of 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one (CID 166586367) is 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one.
What is the SMILES notation for 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The canonical SMILES for 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one is CN1C2CCC1[C@@H](F)[C@@H](N(C)c1ccc(-c3cc4ncn(CC(F)(F)F)c(=O)c4cc3O)nn1)C2.
What is the InChIKey of 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The InChIKey is QTHVWDBMNVGZTG-COSZSSATSA-N. The full InChI is InChI=1S/C23H24F4N6O2/c1-31-12-3-5-17(31)21(24)18(7-12)32(2)20-6-4-15(29-30-20)13-8-16-14(9-19(13)34)22(35)33(11-28-16)10-23(25,26)27/h4,6,8-9,11-12,17-18,21,34H,3,5,7,10H2,1-2H3/t12?,17?,18-,21+/m0/s1.
What are the key properties of 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one has a molecular weight of 492.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one is sourced from PubChem (CID 166586367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).