1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C21H20FNO3 — CID 77401893

IUPAC1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1C2CCC1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C21H20FNO3/c22-16-4-1-13(2-5-16)15-9-17-6-7-18(10-15)23(17)21(24)14-3-8-19-20(11-14)26-12-25-19/h1-5,8,11,15,17-18H,6-7,9-10,12H2
InChIKeyRMRKKTNOORKPCI-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.11
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 77401893) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID77401893
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1C2CCC1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C21H20FNO3/c22-16-4-1-13(2-5-16)15-9-17-6-7-18(10-15)23(17)21(24)14-3-8-19-20(11-14)26-12-25-19/h1-5,8,11,15,17-18H,6-7,9-10,12H2
InChIKeyRMRKKTNOORKPCI-UHFFFAOYSA-N
XLogP4.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98066971
[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxy-3-methylphenyl)methanone
CID 77401889
[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone
CID 143948110
(4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 75164100
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone
CID 98193084
6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one
CID 77401853
1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 134788189
[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-3-ylmethanone
CID 16674981
1,3-benzodioxol-5-yl-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133111092
1,3-benzodioxol-5-yl-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]methanone
CID 110369219
1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone
CID 142326717
1,3-benzodioxol-5-yl-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121195310

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 77401893) is 1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1C2CCC1CC(c1ccc(F)cc1)C2.
What is the InChIKey of 1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is RMRKKTNOORKPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3/c22-16-4-1-13(2-5-16)15-9-17-6-7-18(10-15)23(17)21(24)14-3-8-19-20(11-14)26-12-25-19/h1-5,8,11,15,17-18H,6-7,9-10,12H2.
What are the key properties of 1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 353.39 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 77401893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).