2-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol

C26H30FN7O — CID 168845886

IUPAC2-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol
SMILESCN1CCCN([C@H]2C[C@@H]3CCC[C@@H](N3)[C@H]2F)c2nnc(-c3ccc(-c4cccnn4)cc3O)cc21
InChIInChI=1S/C26H30FN7O/c1-33-11-4-12-34(22-14-17-5-2-6-20(29-17)25(22)27)26-23(33)15-21(31-32-26)18-9-8-16(13-24(18)35)19-7-3-10-28-30-19/h3,7-10,13,15,17,20,22,25,29,35H,2,4-6,11-12,14H2,1H3/t17-,20+,22-,25+/m0/s1
InChIKeyKKGPUAGHEGWAFD-CDKSPMLISA-N
MW475.57 g/mol
LogP3.57
Rot. Bonds3

About 2-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol

2-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol (PubChem CID 168845886) has the molecular formula C26H30FN7O and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol.

Molecular Properties

Compound Name2-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol
PubChem CID168845886
Molecular FormulaC26H30FN7O
Molecular Weight475.57 g/mol
Exact Mass475.25
IUPAC Name2-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol
SMILESCN1CCCN([C@H]2C[C@@H]3CCC[C@@H](N3)[C@H]2F)c2nnc(-c3ccc(-c4cccnn4)cc3O)cc21
InChIInChI=1S/C26H30FN7O/c1-33-11-4-12-34(22-14-17-5-2-6-20(29-17)25(22)27)26-23(33)15-21(31-32-26)18-9-8-16(13-24(18)35)19-7-3-10-28-30-19/h3,7-10,13,15,17,20,22,25,29,35H,2,4-6,11-12,14H2,1H3/t17-,20+,22-,25+/m0/s1
InChIKeyKKGPUAGHEGWAFD-CDKSPMLISA-N
XLogP3.57
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol?
The IUPAC name of 2-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol (CID 168845886) is 2-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol.
What is the SMILES notation for 2-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol?
The canonical SMILES for 2-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol is CN1CCCN([C@H]2C[C@@H]3CCC[C@@H](N3)[C@H]2F)c2nnc(-c3ccc(-c4cccnn4)cc3O)cc21.
What is the InChIKey of 2-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol?
The InChIKey is KKGPUAGHEGWAFD-CDKSPMLISA-N. The full InChI is InChI=1S/C26H30FN7O/c1-33-11-4-12-34(22-14-17-5-2-6-20(29-17)25(22)27)26-23(33)15-21(31-32-26)18-9-8-16(13-24(18)35)19-7-3-10-28-30-19/h3,7-10,13,15,17,20,22,25,29,35H,2,4-6,11-12,14H2,1H3/t17-,20+,22-,25+/m0/s1.
What are the key properties of 2-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol?
2-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol has a molecular weight of 475.57 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol is sourced from PubChem (CID 168845886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).