(10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene

C20H20F2N2 — CID 69433357

IUPAC(10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
SMILESFc1cccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c1F
InChIInChI=1S/C20H20F2N2/c21-17-5-1-4-14(19(17)22)13-9-12-3-2-8-24-18-6-7-23-11-16(18)15(10-13)20(12)24/h1,4-5,9-10,16,18,23H,2-3,6-8,11H2/t16-,18-/m0/s1
InChIKeyRCEASDVFEMYZLG-WMZOPIPTSA-N
MW326.39 g/mol
LogP3.84
Rot. Bonds1

About (10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene

(10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene (PubChem CID 69433357) has the molecular formula C20H20F2N2 and a molecular weight of 326.39 g/mol. Its IUPAC name is (10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene.

Molecular Properties

Compound Name(10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
PubChem CID69433357
Molecular FormulaC20H20F2N2
Molecular Weight326.39 g/mol
Exact Mass326.16
IUPAC Name(10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
SMILESFc1cccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c1F
InChIInChI=1S/C20H20F2N2/c21-17-5-1-4-14(19(17)22)13-9-12-3-2-8-24-18-6-7-23-11-16(18)15(10-13)20(12)24/h1,4-5,9-10,16,18,23H,2-3,6-8,11H2/t16-,18-/m0/s1
InChIKeyRCEASDVFEMYZLG-WMZOPIPTSA-N
XLogP3.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene?
The IUPAC name of (10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene (CID 69433357) is (10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene.
What is the SMILES notation for (10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene?
The canonical SMILES for (10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene is Fc1cccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c1F.
What is the InChIKey of (10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene?
The InChIKey is RCEASDVFEMYZLG-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H20F2N2/c21-17-5-1-4-14(19(17)22)13-9-12-3-2-8-24-18-6-7-23-11-16(18)15(10-13)20(12)24/h1,4-5,9-10,16,18,23H,2-3,6-8,11H2/t16-,18-/m0/s1.
What are the key properties of (10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene?
(10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene has a molecular weight of 326.39 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene is sourced from PubChem (CID 69433357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).