(8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one

C21H23FN6O3 — CID 166696246

IUPAC(8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one
SMILESO=C1NC2(CC2)COc2ncc(F)cc2[C@@H]2CCOCCN2C2=Nc3c1cnn3CC2
InChIInChI=1S/C21H23FN6O3/c22-13-9-14-16-2-7-30-8-6-27(16)17-1-5-28-18(25-17)15(11-24-28)19(29)26-21(3-4-21)12-31-20(14)23-10-13/h9-11,16H,1-8,12H2,(H,26,29)/t16-/m0/s1
InChIKeyXPLVKPMYRRDFFZ-INIZCTEOSA-N
MW426.45 g/mol
LogP1.97
Rot. Bonds

About (8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one

(8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one (PubChem CID 166696246) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is (8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one.

Molecular Properties

Compound Name(8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one
PubChem CID166696246
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name(8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one
SMILESO=C1NC2(CC2)COc2ncc(F)cc2[C@@H]2CCOCCN2C2=Nc3c1cnn3CC2
InChIInChI=1S/C21H23FN6O3/c22-13-9-14-16-2-7-30-8-6-27(16)17-1-5-28-18(25-17)15(11-24-28)19(29)26-21(3-4-21)12-31-20(14)23-10-13/h9-11,16H,1-8,12H2,(H,26,29)/t16-/m0/s1
InChIKeyXPLVKPMYRRDFFZ-INIZCTEOSA-N
XLogP1.97
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one?
The IUPAC name of (8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one (CID 166696246) is (8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one.
What is the SMILES notation for (8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one?
The canonical SMILES for (8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one is O=C1NC2(CC2)COc2ncc(F)cc2[C@@H]2CCOCCN2C2=Nc3c1cnn3CC2.
What is the InChIKey of (8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one?
The InChIKey is XPLVKPMYRRDFFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23FN6O3/c22-13-9-14-16-2-7-30-8-6-27(16)17-1-5-28-18(25-17)15(11-24-28)19(29)26-21(3-4-21)12-31-20(14)23-10-13/h9-11,16H,1-8,12H2,(H,26,29)/t16-/m0/s1.
What are the key properties of (8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one?
(8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one has a molecular weight of 426.45 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one is sourced from PubChem (CID 166696246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).