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

C23H21F4N5O2 — CID 164917047

IUPAC11-(3,3-difluorocyclobutyl)-8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one
SMILESC[C@@H](Nc1nc2ccnn2c2cc(=O)n(C3CC(F)(F)C3)cc12)c1cccc(C(F)(F)CO)c1
InChIInChI=1S/C23H21F4N5O2/c1-13(14-3-2-4-15(7-14)23(26,27)12-33)29-21-17-11-31(16-9-22(24,25)10-16)20(34)8-18(17)32-19(30-21)5-6-28-32/h2-8,11,13,16,33H,9-10,12H2,1H3,(H,29,30)/t13-/m1/s1
InChIKeyZPOYGBCGFBBUEH-CYBMUJFWSA-N
MW475.45 g/mol
LogP4.27
Rot. Bonds6

About 11-(3,3-difluorocyclobutyl)-8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-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-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one (PubChem CID 164917047) has the molecular formula C23H21F4N5O2 and a molecular weight of 475.45 g/mol. Its IUPAC name is 11-(3,3-difluorocyclobutyl)-8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-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-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one
PubChem CID164917047
Molecular FormulaC23H21F4N5O2
Molecular Weight475.45 g/mol
Exact Mass475.16
IUPAC Name11-(3,3-difluorocyclobutyl)-8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one
SMILESC[C@@H](Nc1nc2ccnn2c2cc(=O)n(C3CC(F)(F)C3)cc12)c1cccc(C(F)(F)CO)c1
InChIInChI=1S/C23H21F4N5O2/c1-13(14-3-2-4-15(7-14)23(26,27)12-33)29-21-17-11-31(16-9-22(24,25)10-16)20(34)8-18(17)32-19(30-21)5-6-28-32/h2-8,11,13,16,33H,9-10,12H2,1H3,(H,29,30)/t13-/m1/s1
InChIKeyZPOYGBCGFBBUEH-CYBMUJFWSA-N
XLogP4.27
TPSA84.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-(3,3-difluorocyclobutyl)-8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-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-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-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-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one (CID 164917047) is 11-(3,3-difluorocyclobutyl)-8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-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-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-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-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one is C[C@@H](Nc1nc2ccnn2c2cc(=O)n(C3CC(F)(F)C3)cc12)c1cccc(C(F)(F)CO)c1.
What is the InChIKey of 11-(3,3-difluorocyclobutyl)-8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one?
The InChIKey is ZPOYGBCGFBBUEH-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21F4N5O2/c1-13(14-3-2-4-15(7-14)23(26,27)12-33)29-21-17-11-31(16-9-22(24,25)10-16)20(34)8-18(17)32-19(30-21)5-6-28-32/h2-8,11,13,16,33H,9-10,12H2,1H3,(H,29,30)/t13-/m1/s1.
What are the key properties of 11-(3,3-difluorocyclobutyl)-8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-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-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-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 475.45 g/mol, XLogP of 4.27, 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-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-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 164917047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).