(3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C25H24F3N3O4 — CID 118736778

IUPAC(3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCOc3cc(F)ccc3F)(CC1)CO2
InChIInChI=1S/C25H24F3N3O4/c26-15-1-2-16(27)19(9-15)34-14-30-23-5-7-24(8-6-23,35-13-23)11-25(33)12-31-20(32)4-3-18-22(31)21(25)17(28)10-29-18/h1-4,9-10,30,33H,5-8,11-14H2/t23?,24?,25-/m0/s1
InChIKeyHTSXYIBMQDGMEL-STEQJIOHSA-N
MW487.48 g/mol
LogP3.11
Rot. Bonds6

About (3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

(3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 118736778) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is (3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name(3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID118736778
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Name(3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCOc3cc(F)ccc3F)(CC1)CO2
InChIInChI=1S/C25H24F3N3O4/c26-15-1-2-16(27)19(9-15)34-14-30-23-5-7-24(8-6-23,35-13-23)11-25(33)12-31-20(32)4-3-18-22(31)21(25)17(28)10-29-18/h1-4,9-10,30,33H,5-8,11-14H2/t23?,24?,25-/m0/s1
InChIKeyHTSXYIBMQDGMEL-STEQJIOHSA-N
XLogP3.11
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of (3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 118736778) is (3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for (3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for (3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCOc3cc(F)ccc3F)(CC1)CO2.
What is the InChIKey of (3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is HTSXYIBMQDGMEL-STEQJIOHSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c26-15-1-2-16(27)19(9-15)34-14-30-23-5-7-24(8-6-23,35-13-23)11-25(33)12-31-20(32)4-3-18-22(31)21(25)17(28)10-29-18/h1-4,9-10,30,33H,5-8,11-14H2/t23?,24?,25-/m0/s1.
What are the key properties of (3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
(3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 487.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 118736778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).