N-[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine

C22H24FN5O — CID 156527343

IUPACN-[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c(F)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CC4CC(C3)O4)cc12
InChIInChI=1S/C22H24FN5O/c1-12-17(5-4-6-20(12)23)13(2)25-22-18-8-21(24-9-19(18)14(3)26-27-22)28-10-15-7-16(11-28)29-15/h4-6,8-9,13,15-16H,7,10-11H2,1-3H3,(H,25,27)/t13-,15?,16?/m1/s1
InChIKeyVLHIDRDEVGSNBL-IUDNXUCKSA-N
MW393.47 g/mol
LogP3.93
Rot. Bonds4

About N-[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine

N-[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527343) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
PubChem CID156527343
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC NameN-[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c(F)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CC4CC(C3)O4)cc12
InChIInChI=1S/C22H24FN5O/c1-12-17(5-4-6-20(12)23)13(2)25-22-18-8-21(24-9-19(18)14(3)26-27-22)28-10-15-7-16(11-28)29-15/h4-6,8-9,13,15-16H,7,10-11H2,1-3H3,(H,25,27)/t13-,15?,16?/m1/s1
InChIKeyVLHIDRDEVGSNBL-IUDNXUCKSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of N-[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine (CID 156527343) is N-[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for N-[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for N-[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine is Cc1c(F)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CC4CC(C3)O4)cc12.
What is the InChIKey of N-[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is VLHIDRDEVGSNBL-IUDNXUCKSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-12-17(5-4-6-20(12)23)13(2)25-22-18-8-21(24-9-19(18)14(3)26-27-22)28-10-15-7-16(11-28)29-15/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-(3-fluoro-2-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-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-(3-fluoro-2-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).