2-[8-[(1S,2S,3R,5R)-2-fluoro-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

C24H27FN6O2 — CID 174090695

IUPAC2-[8-[(1S,2S,3R,5R)-2-fluoro-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([C@@H]3C[C@H]5CCC[C@H](N5)[C@@H]3F)CCO4)c(O)c2)cn1
InChIInChI=1S/C24H27FN6O2/c1-30-13-15(12-26-30)14-5-6-17(21(32)9-14)19-11-22-24(29-28-19)31(7-8-33-22)20-10-16-3-2-4-18(27-16)23(20)25/h5-6,9,11-13,16,18,20,23,27,32H,2-4,7-8,10H2,1H3/t16-,18+,20-,23+/m1/s1
InChIKeyNZSAHBHTLNQRLB-COXJZWCISA-N
MW450.52 g/mol
LogP3.07
Rot. Bonds3

About 2-[8-[(1S,2S,3R,5R)-2-fluoro-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,2S,3R,5R)-2-fluoro-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 174090695) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[8-[(1S,2S,3R,5R)-2-fluoro-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,2S,3R,5R)-2-fluoro-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 CID174090695
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name2-[8-[(1S,2S,3R,5R)-2-fluoro-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([C@@H]3C[C@H]5CCC[C@H](N5)[C@@H]3F)CCO4)c(O)c2)cn1
InChIInChI=1S/C24H27FN6O2/c1-30-13-15(12-26-30)14-5-6-17(21(32)9-14)19-11-22-24(29-28-19)31(7-8-33-22)20-10-16-3-2-4-18(27-16)23(20)25/h5-6,9,11-13,16,18,20,23,27,32H,2-4,7-8,10H2,1H3/t16-,18+,20-,23+/m1/s1
InChIKeyNZSAHBHTLNQRLB-COXJZWCISA-N
XLogP3.07
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[8-[(1S,2S,3R,5R)-2-fluoro-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,2S,3R,5R)-2-fluoro-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,2S,3R,5R)-2-fluoro-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 174090695) is 2-[8-[(1S,2S,3R,5R)-2-fluoro-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,2S,3R,5R)-2-fluoro-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,2S,3R,5R)-2-fluoro-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([C@@H]3C[C@H]5CCC[C@H](N5)[C@@H]3F)CCO4)c(O)c2)cn1.
What is the InChIKey of 2-[8-[(1S,2S,3R,5R)-2-fluoro-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 NZSAHBHTLNQRLB-COXJZWCISA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-30-13-15(12-26-30)14-5-6-17(21(32)9-14)19-11-22-24(29-28-19)31(7-8-33-22)20-10-16-3-2-4-18(27-16)23(20)25/h5-6,9,11-13,16,18,20,23,27,32H,2-4,7-8,10H2,1H3/t16-,18+,20-,23+/m1/s1.
What are the key properties of 2-[8-[(1S,2S,3R,5R)-2-fluoro-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,2S,3R,5R)-2-fluoro-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 450.52 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(1S,2S,3R,5R)-2-fluoro-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 174090695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).