N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine

C22H22F2N4O — CID 171504347

IUPACN-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine
SMILESC[C@@H](Nc1cnnc2ccc(N3CC4CC(C3)O4)cc12)c1cccc(C(F)F)c1
InChIInChI=1S/C22H22F2N4O/c1-13(14-3-2-4-15(7-14)22(23)24)26-21-10-25-27-20-6-5-16(8-19(20)21)28-11-17-9-18(12-28)29-17/h2-8,10,13,17-18,22H,9,11-12H2,1H3,(H,26,27)/t13-,17?,18?/m1/s1
InChIKeyAKZLPZPLXPLFFT-NLNFPOJYSA-N
MW396.44 g/mol
LogP4.72
Rot. Bonds5

About N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine

N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine (PubChem CID 171504347) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine
PubChem CID171504347
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine
SMILESC[C@@H](Nc1cnnc2ccc(N3CC4CC(C3)O4)cc12)c1cccc(C(F)F)c1
InChIInChI=1S/C22H22F2N4O/c1-13(14-3-2-4-15(7-14)22(23)24)26-21-10-25-27-20-6-5-16(8-19(20)21)28-11-17-9-18(12-28)29-17/h2-8,10,13,17-18,22H,9,11-12H2,1H3,(H,26,27)/t13-,17?,18?/m1/s1
InChIKeyAKZLPZPLXPLFFT-NLNFPOJYSA-N
XLogP4.72
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine (CID 171504347) is N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine is C[C@@H](Nc1cnnc2ccc(N3CC4CC(C3)O4)cc12)c1cccc(C(F)F)c1.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine?
The InChIKey is AKZLPZPLXPLFFT-NLNFPOJYSA-N. The full InChI is InChI=1S/C22H22F2N4O/c1-13(14-3-2-4-15(7-14)22(23)24)26-21-10-25-27-20-6-5-16(8-19(20)21)28-11-17-9-18(12-28)29-17/h2-8,10,13,17-18,22H,9,11-12H2,1H3,(H,26,27)/t13-,17?,18?/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine?
N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine has a molecular weight of 396.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine is sourced from PubChem (CID 171504347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).