(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine

C18H18F2N6O — CID 24952089

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3nn4cncnc4c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C18H18F2N6O/c19-10-1-2-14(20)12(3-10)17-15(21)4-11(7-27-17)25-5-13-16(6-25)24-26-9-22-8-23-18(13)26/h1-3,8-9,11,15,17H,4-7,21H2/t11-,15+,17-/m1/s1
InChIKeyLTBCPIBMWKEHEN-XQAQDONZSA-N
MW372.38 g/mol
LogP1.58
Rot. Bonds2

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine (PubChem CID 24952089) has the molecular formula C18H18F2N6O and a molecular weight of 372.38 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine
PubChem CID24952089
Molecular FormulaC18H18F2N6O
Molecular Weight372.38 g/mol
Exact Mass372.15
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3nn4cncnc4c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C18H18F2N6O/c19-10-1-2-14(20)12(3-10)17-15(21)4-11(7-27-17)25-5-13-16(6-25)24-26-9-22-8-23-18(13)26/h1-3,8-9,11,15,17H,4-7,21H2/t11-,15+,17-/m1/s1
InChIKeyLTBCPIBMWKEHEN-XQAQDONZSA-N
XLogP1.58
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine (CID 24952089) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine is N[C@H]1C[C@@H](N2Cc3nn4cncnc4c3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine?
The InChIKey is LTBCPIBMWKEHEN-XQAQDONZSA-N. The full InChI is InChI=1S/C18H18F2N6O/c19-10-1-2-14(20)12(3-10)17-15(21)4-11(7-27-17)25-5-13-16(6-25)24-26-9-22-8-23-18(13)26/h1-3,8-9,11,15,17H,4-7,21H2/t11-,15+,17-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine has a molecular weight of 372.38 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,10,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine is sourced from PubChem (CID 24952089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).