(2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C21H23F2N3O2 — CID 156605061

IUPAC(2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCOc1cc(F)c(C(=O)N2CC3CCC2CN(Cc2cccnc2)C3)c(F)c1
InChIInChI=1S/C21H23F2N3O2/c1-28-17-7-18(22)20(19(23)8-17)21(27)26-12-15-4-5-16(26)13-25(11-15)10-14-3-2-6-24-9-14/h2-3,6-9,15-16H,4-5,10-13H2,1H3
InChIKeyPJHASHJVTIHXDU-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.11
Rot. Bonds4

About (2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 156605061) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is (2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID156605061
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name(2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCOc1cc(F)c(C(=O)N2CC3CCC2CN(Cc2cccnc2)C3)c(F)c1
InChIInChI=1S/C21H23F2N3O2/c1-28-17-7-18(22)20(19(23)8-17)21(27)26-12-15-4-5-16(26)13-25(11-15)10-14-3-2-6-24-9-14/h2-3,6-9,15-16H,4-5,10-13H2,1H3
InChIKeyPJHASHJVTIHXDU-UHFFFAOYSA-N
XLogP3.11
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dimethoxyphenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72878851
(3-fluoro-4-pyridinyl)-[(1R,5S)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 155548788
(4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70766561
(2,4-dimethyl-1,3-thiazol-5-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70731277
(5-methyl-1,2-oxazol-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70755585
(4-hydroxy-3-methylphenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70731938
(5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 155556492
[3-(dimethylamino)phenyl]-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70704869
2-(3-methylphenoxy)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72919617
3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72939006
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 72882321
3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72883751

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 156605061) is (2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is COc1cc(F)c(C(=O)N2CC3CCC2CN(Cc2cccnc2)C3)c(F)c1.
What is the InChIKey of (2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is PJHASHJVTIHXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-28-17-7-18(22)20(19(23)8-17)21(27)26-12-15-4-5-16(26)13-25(11-15)10-14-3-2-6-24-9-14/h2-3,6-9,15-16H,4-5,10-13H2,1H3.
What are the key properties of (2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 387.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 156605061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).