11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one

C23H20F5N5O2 — CID 174222709

IUPAC11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one
SMILESCC(Nc1nc2ccnn2c2cc(=O)n(C3CC(F)(F)C3)cc12)c1cc(F)cc(C(F)(F)CO)c1
InChIInChI=1S/C23H20F5N5O2/c1-12(13-4-14(6-15(24)5-13)23(27,28)11-34)30-21-17-10-32(16-8-22(25,26)9-16)20(35)7-18(17)33-19(31-21)2-3-29-33/h2-7,10,12,16,34H,8-9,11H2,1H3,(H,30,31)
InChIKeyQSPYHXDOGSJJLH-UHFFFAOYSA-N
MW493.44 g/mol
LogP4.41
Rot. Bonds6

About 11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one

11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one (PubChem CID 174222709) has the molecular formula C23H20F5N5O2 and a molecular weight of 493.44 g/mol. Its IUPAC name is 11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one.

Molecular Properties

Compound Name11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one
PubChem CID174222709
Molecular FormulaC23H20F5N5O2
Molecular Weight493.44 g/mol
Exact Mass493.15
IUPAC Name11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one
SMILESCC(Nc1nc2ccnn2c2cc(=O)n(C3CC(F)(F)C3)cc12)c1cc(F)cc(C(F)(F)CO)c1
InChIInChI=1S/C23H20F5N5O2/c1-12(13-4-14(6-15(24)5-13)23(27,28)11-34)30-21-17-10-32(16-8-22(25,26)9-16)20(35)7-18(17)33-19(31-21)2-3-29-33/h2-7,10,12,16,34H,8-9,11H2,1H3,(H,30,31)
InChIKeyQSPYHXDOGSJJLH-UHFFFAOYSA-N
XLogP4.41
TPSA84.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one?
The IUPAC name of 11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one (CID 174222709) is 11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one.
What is the SMILES notation for 11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one?
The canonical SMILES for 11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one is CC(Nc1nc2ccnn2c2cc(=O)n(C3CC(F)(F)C3)cc12)c1cc(F)cc(C(F)(F)CO)c1.
What is the InChIKey of 11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one?
The InChIKey is QSPYHXDOGSJJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N5O2/c1-12(13-4-14(6-15(24)5-13)23(27,28)11-34)30-21-17-10-32(16-8-22(25,26)9-16)20(35)7-18(17)33-19(31-21)2-3-29-33/h2-7,10,12,16,34H,8-9,11H2,1H3,(H,30,31).
What are the key properties of 11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one?
11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one has a molecular weight of 493.44 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one is sourced from PubChem (CID 174222709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).