(1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

C20H26F2N4O — CID 72863275

IUPAC(1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1ccc(F)c(F)c1CN1C[C@H]2CC[C@@H]1CN(Cc1nc[nH]c1C)C2
InChIInChI=1S/C20H26F2N4O/c1-13-18(24-12-23-13)11-25-7-14-3-4-15(9-25)26(8-14)10-16-19(27-2)6-5-17(21)20(16)22/h5-6,12,14-15H,3-4,7-11H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyXNEDVPOWADOQEN-LSDHHAIUSA-N
MW376.45 g/mol
LogP3.10
Rot. Bonds5

About (1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72863275) has the molecular formula C20H26F2N4O and a molecular weight of 376.45 g/mol. Its IUPAC name is (1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72863275
Molecular FormulaC20H26F2N4O
Molecular Weight376.45 g/mol
Exact Mass376.21
IUPAC Name(1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1ccc(F)c(F)c1CN1C[C@H]2CC[C@@H]1CN(Cc1nc[nH]c1C)C2
InChIInChI=1S/C20H26F2N4O/c1-13-18(24-12-23-13)11-25-7-14-3-4-15(9-25)26(8-14)10-16-19(27-2)6-5-17(21)20(16)22/h5-6,12,14-15H,3-4,7-11H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyXNEDVPOWADOQEN-LSDHHAIUSA-N
XLogP3.10
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 72863275) is (1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is COc1ccc(F)c(F)c1CN1C[C@H]2CC[C@@H]1CN(Cc1nc[nH]c1C)C2.
What is the InChIKey of (1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is XNEDVPOWADOQEN-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H26F2N4O/c1-13-18(24-12-23-13)11-25-7-14-3-4-15(9-25)26(8-14)10-16-19(27-2)6-5-17(21)20(16)22/h5-6,12,14-15H,3-4,7-11H2,1-2H3,(H,23,24)/t14-,15+/m0/s1.
What are the key properties of (1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 376.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72863275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).