(2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine

C19H22F3N5O — CID 70299815

IUPAC(2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine
SMILESNC1CC(N2Cc3nn4c(c3C2)N=CCC4)CO[C@@H]1C1CC(F)=C(F)C=C1F
InChIInChI=1S/C19H22F3N5O/c20-13-6-15(22)14(21)5-11(13)18-16(23)4-10(9-28-18)26-7-12-17(8-26)25-27-3-1-2-24-19(12)27/h2,6,10-11,16,18H,1,3-5,7-9,23H2/t10?,11?,16?,18-/m1/s1
InChIKeyZHSQCQPDYJZBQM-HEOYPMRLSA-N
MW393.41 g/mol
LogP2.81
Rot. Bonds2

About (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine

(2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine (PubChem CID 70299815) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine
PubChem CID70299815
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name(2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine
SMILESNC1CC(N2Cc3nn4c(c3C2)N=CCC4)CO[C@@H]1C1CC(F)=C(F)C=C1F
InChIInChI=1S/C19H22F3N5O/c20-13-6-15(22)14(21)5-11(13)18-16(23)4-10(9-28-18)26-7-12-17(8-26)25-27-3-1-2-24-19(12)27/h2,6,10-11,16,18H,1,3-5,7-9,23H2/t10?,11?,16?,18-/m1/s1
InChIKeyZHSQCQPDYJZBQM-HEOYPMRLSA-N
XLogP2.81
TPSA68.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine?
The IUPAC name of (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine (CID 70299815) is (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine.
What is the SMILES notation for (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine?
The canonical SMILES for (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine is NC1CC(N2Cc3nn4c(c3C2)N=CCC4)CO[C@@H]1C1CC(F)=C(F)C=C1F.
What is the InChIKey of (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine?
The InChIKey is ZHSQCQPDYJZBQM-HEOYPMRLSA-N. The full InChI is InChI=1S/C19H22F3N5O/c20-13-6-15(22)14(21)5-11(13)18-16(23)4-10(9-28-18)26-7-12-17(8-26)25-27-3-1-2-24-19(12)27/h2,6,10-11,16,18H,1,3-5,7-9,23H2/t10?,11?,16?,18-/m1/s1.
What are the key properties of (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine?
(2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine has a molecular weight of 393.41 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,11-trien-4-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)oxan-3-amine is sourced from PubChem (CID 70299815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).