2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile

C24H27FN4O2 — CID 90947329

IUPAC2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile
SMILESN#Cc1ccccc1NCCCN1CC2CN(CC(=O)c3ccc(F)cc3)CC(C1)O2
InChIInChI=1S/C24H27FN4O2/c25-20-8-6-18(7-9-20)24(30)17-29-15-21-13-28(14-22(16-29)31-21)11-3-10-27-23-5-2-1-4-19(23)12-26/h1-2,4-9,21-22,27H,3,10-11,13-17H2
InChIKeyFWLVVKACPZWZEZ-UHFFFAOYSA-N
MW422.50 g/mol
LogP2.77
Rot. Bonds8

About 2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile

2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile (PubChem CID 90947329) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile.

Molecular Properties

Compound Name2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile
PubChem CID90947329
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile
SMILESN#Cc1ccccc1NCCCN1CC2CN(CC(=O)c3ccc(F)cc3)CC(C1)O2
InChIInChI=1S/C24H27FN4O2/c25-20-8-6-18(7-9-20)24(30)17-29-15-21-13-28(14-22(16-29)31-21)11-3-10-27-23-5-2-1-4-19(23)12-26/h1-2,4-9,21-22,27H,3,10-11,13-17H2
InChIKeyFWLVVKACPZWZEZ-UHFFFAOYSA-N
XLogP2.77
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]benzonitrile
CID 18540454
2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]benzonitrile
CID 82120041
2-(3-pyrrolidin-1-ylpropylamino)benzonitrile
CID 23324083
1-(4-fluorophenyl)-2-[3-[(2-fluorophenyl)sulfonylmethyl]azetidin-1-yl]ethanone
CID 11164426
N-(2-cyanophenyl)-4-(3,4-dihydroxypyrrolidin-1-yl)butanamide
CID 106669459
N-(2-cyanophenyl)-2-(3-hydroxyazetidin-1-yl)acetamide
CID 63281967
4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
CID 69401625
2-[2-(2-oxo-1-pyridinyl)ethylamino]benzonitrile
CID 82897285
2-[2-(4-fluorophenyl)-2-oxoethyl]benzonitrile
CID 122390947
N-(2-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 671206
2-(3-aminopropylamino)benzonitrile
CID 62269856
2-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]hexylamino]benzonitrile
CID 162439464

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile?
The IUPAC name of 2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile (CID 90947329) is 2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile.
What is the SMILES notation for 2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile?
The canonical SMILES for 2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile is N#Cc1ccccc1NCCCN1CC2CN(CC(=O)c3ccc(F)cc3)CC(C1)O2.
What is the InChIKey of 2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile?
The InChIKey is FWLVVKACPZWZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c25-20-8-6-18(7-9-20)24(30)17-29-15-21-13-28(14-22(16-29)31-21)11-3-10-27-23-5-2-1-4-19(23)12-26/h1-2,4-9,21-22,27H,3,10-11,13-17H2.
What are the key properties of 2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile?
2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile has a molecular weight of 422.50 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-[2-(4-fluorophenyl)-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile is sourced from PubChem (CID 90947329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).