(4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C20H21ClFN3O — CID 70766561

IUPAC(4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1ccc(Cl)c(F)c1)N1C[C@H]2CC[C@@H]1CN(Cc1cccnc1)C2
InChIInChI=1S/C20H21ClFN3O/c21-18-6-4-16(8-19(18)22)20(26)25-12-15-3-5-17(25)13-24(11-15)10-14-2-1-7-23-9-14/h1-2,4,6-9,15,17H,3,5,10-13H2/t15-,17+/m0/s1
InChIKeyIVPSAOAYUGPHIE-DOTOQJQBSA-N
MW373.86 g/mol
LogP3.61
Rot. Bonds3

About (4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 70766561) has the molecular formula C20H21ClFN3O and a molecular weight of 373.86 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID70766561
Molecular FormulaC20H21ClFN3O
Molecular Weight373.86 g/mol
Exact Mass373.14
IUPAC Name(4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1ccc(Cl)c(F)c1)N1C[C@H]2CC[C@@H]1CN(Cc1cccnc1)C2
InChIInChI=1S/C20H21ClFN3O/c21-18-6-4-16(8-19(18)22)20(26)25-12-15-3-5-17(25)13-24(11-15)10-14-2-1-7-23-9-14/h1-2,4,6-9,15,17H,3,5,10-13H2/t15-,17+/m0/s1
InChIKeyIVPSAOAYUGPHIE-DOTOQJQBSA-N
XLogP3.61
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-hydroxy-3-methylphenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70731938
(3-fluoro-4-pyridinyl)-[(1R,5S)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 155548788
[3-(dimethylamino)phenyl]-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70704869
(2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 156605061
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-fluoro-4-methoxyphenyl)-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70765917
(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
(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
(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
3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione
CID 72837379
(2,4-dimethoxyphenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72878851

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 70766561) is (4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is O=C(c1ccc(Cl)c(F)c1)N1C[C@H]2CC[C@@H]1CN(Cc1cccnc1)C2.
What is the InChIKey of (4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is IVPSAOAYUGPHIE-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H21ClFN3O/c21-18-6-4-16(8-19(18)22)20(26)25-12-15-3-5-17(25)13-24(11-15)10-14-2-1-7-23-9-14/h1-2,4,6-9,15,17H,3,5,10-13H2/t15-,17+/m0/s1.
What are the key properties of (4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 373.86 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 70766561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).