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

C18H17F3N6O — CID 143674557

IUPAC(2R)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESNC1CC(N2Cc3nn4nccnc4c3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C18H17F3N6O/c19-12-5-14(21)13(20)4-10(12)17-15(22)3-9(8-28-17)26-6-11-16(7-26)25-27-18(11)23-1-2-24-27/h1-2,4-5,9,15,17H,3,6-8,22H2/t9?,15?,17-/m1/s1
InChIKeyKAQDXQHTAPKALF-WFSASFSWSA-N
MW390.37 g/mol
LogP1.71
Rot. Bonds2

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

(2R)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine (PubChem CID 143674557) has the molecular formula C18H17F3N6O and a molecular weight of 390.37 g/mol. Its IUPAC name is (2R)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
PubChem CID143674557
Molecular FormulaC18H17F3N6O
Molecular Weight390.37 g/mol
Exact Mass390.14
IUPAC Name(2R)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESNC1CC(N2Cc3nn4nccnc4c3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C18H17F3N6O/c19-12-5-14(21)13(20)4-10(12)17-15(22)3-9(8-28-17)26-6-11-16(7-26)25-27-18(11)23-1-2-24-27/h1-2,4-5,9,15,17H,3,6-8,22H2/t9?,15?,17-/m1/s1
InChIKeyKAQDXQHTAPKALF-WFSASFSWSA-N
XLogP1.71
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The IUPAC name of (2R)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine (CID 143674557) is (2R)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine.
What is the SMILES notation for (2R)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The canonical SMILES for (2R)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine is NC1CC(N2Cc3nn4nccnc4c3C2)CO[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (2R)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The InChIKey is KAQDXQHTAPKALF-WFSASFSWSA-N. The full InChI is InChI=1S/C18H17F3N6O/c19-12-5-14(21)13(20)4-10(12)17-15(22)3-9(8-28-17)26-6-11-16(7-26)25-27-18(11)23-1-2-24-27/h1-2,4-5,9,15,17H,3,6-8,22H2/t9?,15?,17-/m1/s1.
What are the key properties of (2R)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
(2R)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine has a molecular weight of 390.37 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine is sourced from PubChem (CID 143674557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).