N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine

C22H24FN5O — CID 158308080

IUPACN-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4C[C@H]5C[C@@H]4CO5)cc23)c1F
InChIInChI=1S/C22H24FN5O/c1-12-5-4-6-17(21(12)23)13(2)25-22-18-8-20(24-9-19(18)14(3)26-27-22)28-10-16-7-15(28)11-29-16/h4-6,8-9,13,15-16H,7,10-11H2,1-3H3,(H,25,27)/t13-,15-,16-/m1/s1
InChIKeyCUOFWQWDMKPJEI-FVQBIDKESA-N
MW393.47 g/mol
LogP3.93
Rot. Bonds4

About N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine

N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 158308080) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine
PubChem CID158308080
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC NameN-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4C[C@H]5C[C@@H]4CO5)cc23)c1F
InChIInChI=1S/C22H24FN5O/c1-12-5-4-6-17(21(12)23)13(2)25-22-18-8-20(24-9-19(18)14(3)26-27-22)28-10-16-7-15(28)11-29-16/h4-6,8-9,13,15-16H,7,10-11H2,1-3H3,(H,25,27)/t13-,15-,16-/m1/s1
InChIKeyCUOFWQWDMKPJEI-FVQBIDKESA-N
XLogP3.93
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine (CID 158308080) is N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine is Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4C[C@H]5C[C@@H]4CO5)cc23)c1F.
What is the InChIKey of N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is CUOFWQWDMKPJEI-FVQBIDKESA-N. The full InChI is InChI=1S/C22H24FN5O/c1-12-5-4-6-17(21(12)23)13(2)25-22-18-8-20(24-9-19(18)14(3)26-27-22)28-10-16-7-15(28)11-29-16/h4-6,8-9,13,15-16H,7,10-11H2,1-3H3,(H,25,27)/t13-,15-,16-/m1/s1.
What are the key properties of N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 393.47 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 158308080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).