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

C21H21ClFN5O — CID 156527304

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cccc(F)c2Cl)c2cc(N3CC4CC(C3)O4)ncc12
InChIInChI=1S/C21H21ClFN5O/c1-11(15-4-3-5-18(23)20(15)22)25-21-16-7-19(24-8-17(16)12(2)26-27-21)28-9-13-6-14(10-28)29-13/h3-5,7-8,11,13-14H,6,9-10H2,1-2H3,(H,25,27)/t11-,13?,14?/m1/s1
InChIKeyQDBRYZODBBCXJD-LMWSTFAQSA-N
MW413.88 g/mol
LogP4.28
Rot. Bonds4

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

N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527304) has the molecular formula C21H21ClFN5O and a molecular weight of 413.88 g/mol. Its IUPAC name is N-[(1R)-1-(2-chloro-3-fluorophenyl)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-(2-chloro-3-fluorophenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
PubChem CID156527304
Molecular FormulaC21H21ClFN5O
Molecular Weight413.88 g/mol
Exact Mass413.14
IUPAC NameN-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cccc(F)c2Cl)c2cc(N3CC4CC(C3)O4)ncc12
InChIInChI=1S/C21H21ClFN5O/c1-11(15-4-3-5-18(23)20(15)22)25-21-16-7-19(24-8-17(16)12(2)26-27-21)28-9-13-6-14(10-28)29-13/h3-5,7-8,11,13-14H,6,9-10H2,1-2H3,(H,25,27)/t11-,13?,14?/m1/s1
InChIKeyQDBRYZODBBCXJD-LMWSTFAQSA-N
XLogP4.28
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-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-chloro-3-fluorophenyl)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-(2-chloro-3-fluorophenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine (CID 156527304) is N-[(1R)-1-(2-chloro-3-fluorophenyl)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-(2-chloro-3-fluorophenyl)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-(2-chloro-3-fluorophenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine is Cc1nnc(N[C@H](C)c2cccc(F)c2Cl)c2cc(N3CC4CC(C3)O4)ncc12.
What is the InChIKey of N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is QDBRYZODBBCXJD-LMWSTFAQSA-N. The full InChI is InChI=1S/C21H21ClFN5O/c1-11(15-4-3-5-18(23)20(15)22)25-21-16-7-19(24-8-17(16)12(2)26-27-21)28-9-13-6-14(10-28)29-13/h3-5,7-8,11,13-14H,6,9-10H2,1-2H3,(H,25,27)/t11-,13?,14?/m1/s1.
What are the key properties of N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-(2-chloro-3-fluorophenyl)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 413.88 g/mol, XLogP of 4.28, 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-chloro-3-fluorophenyl)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 156527304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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