(11S,16R)-N-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

C21H23F3N4O2 — CID 20754391

IUPAC(11S,16R)-N-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFC(F)(F)COc1ncccc1Nc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCOC2
InChIInChI=1S/C21H23F3N4O2/c22-21(23,24)12-30-20-17(2-1-4-26-20)27-14-8-13-11-29-7-6-28-18-3-5-25-10-16(18)15(9-14)19(13)28/h1-2,4,8-9,16,18,25,27H,3,5-7,10-12H2/t16-,18-/m0/s1
InChIKeyLBCYMSWSGDPBPW-WMZOPIPTSA-N
MW420.44 g/mol
LogP3.56
Rot. Bonds4

About (11S,16R)-N-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

(11S,16R)-N-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 20754391) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is (11S,16R)-N-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.

Molecular Properties

Compound Name(11S,16R)-N-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID20754391
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name(11S,16R)-N-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFC(F)(F)COc1ncccc1Nc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCOC2
InChIInChI=1S/C21H23F3N4O2/c22-21(23,24)12-30-20-17(2-1-4-26-20)27-14-8-13-11-29-7-6-28-18-3-5-25-10-16(18)15(9-14)19(13)28/h1-2,4,8-9,16,18,25,27H,3,5-7,10-12H2/t16-,18-/m0/s1
InChIKeyLBCYMSWSGDPBPW-WMZOPIPTSA-N
XLogP3.56
TPSA58.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11S,16R)-N-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-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 (11S,16R)-N-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The IUPAC name of (11S,16R)-N-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 20754391) is (11S,16R)-N-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.
What is the SMILES notation for (11S,16R)-N-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The canonical SMILES for (11S,16R)-N-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is FC(F)(F)COc1ncccc1Nc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCOC2.
What is the InChIKey of (11S,16R)-N-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is LBCYMSWSGDPBPW-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c22-21(23,24)12-30-20-17(2-1-4-26-20)27-14-8-13-11-29-7-6-28-18-3-5-25-10-16(18)15(9-14)19(13)28/h1-2,4,8-9,16,18,25,27H,3,5-7,10-12H2/t16-,18-/m0/s1.
What are the key properties of (11S,16R)-N-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
(11S,16R)-N-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine has a molecular weight of 420.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-N-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is sourced from PubChem (CID 20754391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).