2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide

C22H28F2N4O3S — CID 86290963

IUPAC2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
SMILESNC(=O)C(F)(F)C[C@H]1CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c21
InChIInChI=1S/C22H28F2N4O3S/c23-22(24,21(25)29)11-13-1-6-16-17(13)18-19(26-12-27-20(18)32-16)31-15-4-2-14(3-5-15)28-7-9-30-10-8-28/h12-15H,1-11H2,(H2,25,29)/t13-,14?,15?/m1/s1
InChIKeyJWVLYEYYSHKCIX-WLYUNCDWSA-N
MW466.55 g/mol
LogP3.25
Rot. Bonds6

About 2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide

2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide (PubChem CID 86290963) has the molecular formula C22H28F2N4O3S and a molecular weight of 466.55 g/mol. Its IUPAC name is 2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
PubChem CID86290963
Molecular FormulaC22H28F2N4O3S
Molecular Weight466.55 g/mol
Exact Mass466.19
IUPAC Name2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
SMILESNC(=O)C(F)(F)C[C@H]1CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c21
InChIInChI=1S/C22H28F2N4O3S/c23-22(24,21(25)29)11-13-1-6-16-17(13)18-19(26-12-27-20(18)32-16)31-15-4-2-14(3-5-15)28-7-9-30-10-8-28/h12-15H,1-11H2,(H2,25,29)/t13-,14?,15?/m1/s1
InChIKeyJWVLYEYYSHKCIX-WLYUNCDWSA-N
XLogP3.25
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide?
The IUPAC name of 2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide (CID 86290963) is 2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide?
The canonical SMILES for 2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide is NC(=O)C(F)(F)C[C@H]1CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c21.
What is the InChIKey of 2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide?
The InChIKey is JWVLYEYYSHKCIX-WLYUNCDWSA-N. The full InChI is InChI=1S/C22H28F2N4O3S/c23-22(24,21(25)29)11-13-1-6-16-17(13)18-19(26-12-27-20(18)32-16)31-15-4-2-14(3-5-15)28-7-9-30-10-8-28/h12-15H,1-11H2,(H2,25,29)/t13-,14?,15?/m1/s1.
What are the key properties of 2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide?
2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide has a molecular weight of 466.55 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide is sourced from PubChem (CID 86290963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).