(1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol

C23H25F2N3O2 — CID 98074369

IUPAC(1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cn2ccc3ncccc32)C[C@H]2CC[C@H](C1)N2Cc1ccccc1OC(F)F
InChIInChI=1S/C23H25F2N3O2/c24-22(25)30-21-6-2-1-4-16(21)14-28-17-7-8-18(28)13-23(29,12-17)15-27-11-9-19-20(27)5-3-10-26-19/h1-6,9-11,17-18,22,29H,7-8,12-15H2/t17-,18-/m1/s1
InChIKeyMRAIZRPJNDLUOF-QZTJIDSGSA-N
MW413.47 g/mol
LogP4.20
Rot. Bonds6

About (1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol

(1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98074369) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is (1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98074369
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name(1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cn2ccc3ncccc32)C[C@H]2CC[C@H](C1)N2Cc1ccccc1OC(F)F
InChIInChI=1S/C23H25F2N3O2/c24-22(25)30-21-6-2-1-4-16(21)14-28-17-7-8-18(28)13-23(29,12-17)15-27-11-9-19-20(27)5-3-10-26-19/h1-6,9-11,17-18,22,29H,7-8,12-15H2/t17-,18-/m1/s1
InChIKeyMRAIZRPJNDLUOF-QZTJIDSGSA-N
XLogP4.20
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 98074369) is (1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol is OC1(Cn2ccc3ncccc32)C[C@H]2CC[C@H](C1)N2Cc1ccccc1OC(F)F.
What is the InChIKey of (1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is MRAIZRPJNDLUOF-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c24-22(25)30-21-6-2-1-4-16(21)14-28-17-7-8-18(28)13-23(29,12-17)15-27-11-9-19-20(27)5-3-10-26-19/h1-6,9-11,17-18,22,29H,7-8,12-15H2/t17-,18-/m1/s1.
What are the key properties of (1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 413.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-8-[[2-(difluoromethoxy)phenyl]methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98074369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).