3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide

C16H22FN3O — CID 81495491

IUPAC3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide
SMILESO=C(CCN1CCC2CCC(C1)N2)Nc1cccc(F)c1
InChIInChI=1S/C16H22FN3O/c17-12-2-1-3-14(10-12)19-16(21)7-9-20-8-6-13-4-5-15(11-20)18-13/h1-3,10,13,15,18H,4-9,11H2,(H,19,21)
InChIKeyBAUHLYAZKQGRRC-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.98
Rot. Bonds4

About 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide

3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide (PubChem CID 81495491) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide
PubChem CID81495491
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide
SMILESO=C(CCN1CCC2CCC(C1)N2)Nc1cccc(F)c1
InChIInChI=1S/C16H22FN3O/c17-12-2-1-3-14(10-12)19-16(21)7-9-20-8-6-13-4-5-15(11-20)18-13/h1-3,10,13,15,18H,4-9,11H2,(H,19,21)
InChIKeyBAUHLYAZKQGRRC-UHFFFAOYSA-N
XLogP1.98
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide?
The IUPAC name of 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide (CID 81495491) is 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide.
What is the SMILES notation for 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide?
The canonical SMILES for 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide is O=C(CCN1CCC2CCC(C1)N2)Nc1cccc(F)c1.
What is the InChIKey of 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide?
The InChIKey is BAUHLYAZKQGRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c17-12-2-1-3-14(10-12)19-16(21)7-9-20-8-6-13-4-5-15(11-20)18-13/h1-3,10,13,15,18H,4-9,11H2,(H,19,21).
What are the key properties of 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide?
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide has a molecular weight of 291.37 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 81495491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).