(11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one

C20H19F2N3O — CID 20627690

IUPAC(11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one
SMILESO=C1NCCN2c3c1cc(-c1c(F)cccc1F)cc3[C@H]1CNCC[C@H]12
InChIInChI=1S/C20H19F2N3O/c21-15-2-1-3-16(22)18(15)11-8-12-14-10-23-5-4-17(14)25-7-6-24-20(26)13(9-11)19(12)25/h1-3,8-9,14,17,23H,4-7,10H2,(H,24,26)/t14-,17-/m1/s1
InChIKeyNIIRIYFOZXLRGP-RHSMWYFYSA-N
MW355.39 g/mol
LogP2.64
Rot. Bonds1

About (11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one

(11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one (PubChem CID 20627690) has the molecular formula C20H19F2N3O and a molecular weight of 355.39 g/mol. Its IUPAC name is (11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one.

Molecular Properties

Compound Name(11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one
PubChem CID20627690
Molecular FormulaC20H19F2N3O
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one
SMILESO=C1NCCN2c3c1cc(-c1c(F)cccc1F)cc3[C@H]1CNCC[C@H]12
InChIInChI=1S/C20H19F2N3O/c21-15-2-1-3-16(22)18(15)11-8-12-14-10-23-5-4-17(14)25-7-6-24-20(26)13(9-11)19(12)25/h1-3,8-9,14,17,23H,4-7,10H2,(H,24,26)/t14-,17-/m1/s1
InChIKeyNIIRIYFOZXLRGP-RHSMWYFYSA-N
XLogP2.64
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one?
The IUPAC name of (11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one (CID 20627690) is (11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one.
What is the SMILES notation for (11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one?
The canonical SMILES for (11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one is O=C1NCCN2c3c1cc(-c1c(F)cccc1F)cc3[C@H]1CNCC[C@H]12.
What is the InChIKey of (11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one?
The InChIKey is NIIRIYFOZXLRGP-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H19F2N3O/c21-15-2-1-3-16(22)18(15)11-8-12-14-10-23-5-4-17(14)25-7-6-24-20(26)13(9-11)19(12)25/h1-3,8-9,14,17,23H,4-7,10H2,(H,24,26)/t14-,17-/m1/s1.
What are the key properties of (11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one?
(11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one has a molecular weight of 355.39 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one is sourced from PubChem (CID 20627690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).