2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

C24H26F2N6O2 — CID 168845764

IUPAC2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cc4c(nn3)N(C3C[C@H]5CC(F)(F)C[C@H](C3)N5)CCO4)c(O)c2)cn1
InChIInChI=1S/C24H26F2N6O2/c1-31-13-15(12-27-31)14-2-3-19(21(33)6-14)20-9-22-23(30-29-20)32(4-5-34-22)18-7-16-10-24(25,26)11-17(8-18)28-16/h2-3,6,9,12-13,16-18,28,33H,4-5,7-8,10-11H2,1H3/t16-,17-/m0/s1
InChIKeyRWXBTBSKNHDKHX-IRXDYDNUSA-N
MW468.51 g/mol
LogP3.37
Rot. Bonds3

About 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 168845764) has the molecular formula C24H26F2N6O2 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID168845764
Molecular FormulaC24H26F2N6O2
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cc4c(nn3)N(C3C[C@H]5CC(F)(F)C[C@H](C3)N5)CCO4)c(O)c2)cn1
InChIInChI=1S/C24H26F2N6O2/c1-31-13-15(12-27-31)14-2-3-19(21(33)6-14)20-9-22-23(30-29-20)32(4-5-34-22)18-7-16-10-24(25,26)11-17(8-18)28-16/h2-3,6,9,12-13,16-18,28,33H,4-5,7-8,10-11H2,1H3/t16-,17-/m0/s1
InChIKeyRWXBTBSKNHDKHX-IRXDYDNUSA-N
XLogP3.37
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 168845764) is 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is Cn1cc(-c2ccc(-c3cc4c(nn3)N(C3C[C@H]5CC(F)(F)C[C@H](C3)N5)CCO4)c(O)c2)cn1.
What is the InChIKey of 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is RWXBTBSKNHDKHX-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-31-13-15(12-27-31)14-2-3-19(21(33)6-14)20-9-22-23(30-29-20)32(4-5-34-22)18-7-16-10-24(25,26)11-17(8-18)28-16/h2-3,6,9,12-13,16-18,28,33H,4-5,7-8,10-11H2,1H3/t16-,17-/m0/s1.
What are the key properties of 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 468.51 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 168845764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).