4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-7-ol

C22H21F3N4O2 — CID 171503938

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-7-ol
SMILESC[C@@H](Nc1cnnc2cc(O)c(N3CC4CC(C3)O4)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H21F3N4O2/c1-11(14-3-2-4-15(21(14)23)22(24)25)27-18-8-26-28-17-7-20(30)19(6-16(17)18)29-9-12-5-13(10-29)31-12/h2-4,6-8,11-13,22,30H,5,9-10H2,1H3,(H,27,28)/t11-,12?,13?/m1/s1
InChIKeyWPYBIAPHIWLESJ-PNESKVBLSA-N
MW430.43 g/mol
LogP4.56
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-7-ol

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-7-ol (PubChem CID 171503938) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-7-ol.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-7-ol
PubChem CID171503938
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-7-ol
SMILESC[C@@H](Nc1cnnc2cc(O)c(N3CC4CC(C3)O4)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H21F3N4O2/c1-11(14-3-2-4-15(21(14)23)22(24)25)27-18-8-26-28-17-7-20(30)19(6-16(17)18)29-9-12-5-13(10-29)31-12/h2-4,6-8,11-13,22,30H,5,9-10H2,1H3,(H,27,28)/t11-,12?,13?/m1/s1
InChIKeyWPYBIAPHIWLESJ-PNESKVBLSA-N
XLogP4.56
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-7-ol?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-7-ol (CID 171503938) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-7-ol.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-7-ol?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-7-ol is C[C@@H](Nc1cnnc2cc(O)c(N3CC4CC(C3)O4)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-7-ol?
The InChIKey is WPYBIAPHIWLESJ-PNESKVBLSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-11(14-3-2-4-15(21(14)23)22(24)25)27-18-8-26-28-17-7-20(30)19(6-16(17)18)29-9-12-5-13(10-29)31-12/h2-4,6-8,11-13,22,30H,5,9-10H2,1H3,(H,27,28)/t11-,12?,13?/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-7-ol?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-7-ol has a molecular weight of 430.43 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-7-ol is sourced from PubChem (CID 171503938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).