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

C23H20F5N5O2 — CID 164917045

IUPAC11-(3,3-difluorocyclobutyl)-8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-5-fluoro-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one
SMILESC[C@@H](Nc1nc2c(F)cnn2c2cc(=O)n(C3CC(F)(F)C3)cc12)c1cccc(C(F)(F)CO)c1
InChIInChI=1S/C23H20F5N5O2/c1-12(13-3-2-4-14(5-13)23(27,28)11-34)30-20-16-10-32(15-7-22(25,26)8-15)19(35)6-18(16)33-21(31-20)17(24)9-29-33/h2-6,9-10,12,15,34H,7-8,11H2,1H3,(H,30,31)/t12-/m1/s1
InChIKeyILIKTMWDYSCYCJ-GFCCVEGCSA-N
MW493.44 g/mol
LogP4.41
Rot. Bonds6

About 11-(3,3-difluorocyclobutyl)-8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-5-fluoro-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]-5-fluoro-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one (PubChem CID 164917045) has the molecular formula C23H20F5N5O2 and a molecular weight of 493.44 g/mol. Its IUPAC name is 11-(3,3-difluorocyclobutyl)-8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-5-fluoro-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]-5-fluoro-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one
PubChem CID164917045
Molecular FormulaC23H20F5N5O2
Molecular Weight493.44 g/mol
Exact Mass493.15
IUPAC Name11-(3,3-difluorocyclobutyl)-8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-5-fluoro-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one
SMILESC[C@@H](Nc1nc2c(F)cnn2c2cc(=O)n(C3CC(F)(F)C3)cc12)c1cccc(C(F)(F)CO)c1
InChIInChI=1S/C23H20F5N5O2/c1-12(13-3-2-4-14(5-13)23(27,28)11-34)30-20-16-10-32(15-7-22(25,26)8-15)19(35)6-18(16)33-21(31-20)17(24)9-29-33/h2-6,9-10,12,15,34H,7-8,11H2,1H3,(H,30,31)/t12-/m1/s1
InChIKeyILIKTMWDYSCYCJ-GFCCVEGCSA-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-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-5-fluoro-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]-5-fluoro-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]-5-fluoro-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one (CID 164917045) is 11-(3,3-difluorocyclobutyl)-8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-5-fluoro-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]-5-fluoro-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]-5-fluoro-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one is C[C@@H](Nc1nc2c(F)cnn2c2cc(=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]-5-fluoro-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one?
The InChIKey is ILIKTMWDYSCYCJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H20F5N5O2/c1-12(13-3-2-4-14(5-13)23(27,28)11-34)30-20-16-10-32(15-7-22(25,26)8-15)19(35)6-18(16)33-21(31-20)17(24)9-29-33/h2-6,9-10,12,15,34H,7-8,11H2,1H3,(H,30,31)/t12-/m1/s1.
What are the key properties of 11-(3,3-difluorocyclobutyl)-8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-5-fluoro-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]-5-fluoro-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-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-5-fluoro-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 164917045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).