3-cyclopropyl-2-fluoro-1-[5-(1-methylpyrrole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]propan-1-one

C18H24FN3O2 — CID 166340831

IUPAC3-cyclopropyl-2-fluoro-1-[5-(1-methylpyrrole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]propan-1-one
SMILESCn1cccc1C(=O)N1CC2CCC1CN2C(=O)C(F)CC1CC1
InChIInChI=1S/C18H24FN3O2/c1-20-8-2-3-16(20)18(24)22-11-13-6-7-14(22)10-21(13)17(23)15(19)9-12-4-5-12/h2-3,8,12-15H,4-7,9-11H2,1H3
InChIKeyMXLSVJAEXBEEHK-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.98
Rot. Bonds4

About 3-cyclopropyl-2-fluoro-1-[5-(1-methylpyrrole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]propan-1-one

3-cyclopropyl-2-fluoro-1-[5-(1-methylpyrrole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]propan-1-one (PubChem CID 166340831) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-cyclopropyl-2-fluoro-1-[5-(1-methylpyrrole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopropyl-2-fluoro-1-[5-(1-methylpyrrole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]propan-1-one
PubChem CID166340831
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name3-cyclopropyl-2-fluoro-1-[5-(1-methylpyrrole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]propan-1-one
SMILESCn1cccc1C(=O)N1CC2CCC1CN2C(=O)C(F)CC1CC1
InChIInChI=1S/C18H24FN3O2/c1-20-8-2-3-16(20)18(24)22-11-13-6-7-14(22)10-21(13)17(23)15(19)9-12-4-5-12/h2-3,8,12-15H,4-7,9-11H2,1H3
InChIKeyMXLSVJAEXBEEHK-UHFFFAOYSA-N
XLogP1.98
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-fluoro-1-[5-(1-methylpyrrole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]propan-1-one?
The IUPAC name of 3-cyclopropyl-2-fluoro-1-[5-(1-methylpyrrole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]propan-1-one (CID 166340831) is 3-cyclopropyl-2-fluoro-1-[5-(1-methylpyrrole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]propan-1-one.
What is the SMILES notation for 3-cyclopropyl-2-fluoro-1-[5-(1-methylpyrrole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]propan-1-one?
The canonical SMILES for 3-cyclopropyl-2-fluoro-1-[5-(1-methylpyrrole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]propan-1-one is Cn1cccc1C(=O)N1CC2CCC1CN2C(=O)C(F)CC1CC1.
What is the InChIKey of 3-cyclopropyl-2-fluoro-1-[5-(1-methylpyrrole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]propan-1-one?
The InChIKey is MXLSVJAEXBEEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-20-8-2-3-16(20)18(24)22-11-13-6-7-14(22)10-21(13)17(23)15(19)9-12-4-5-12/h2-3,8,12-15H,4-7,9-11H2,1H3.
What are the key properties of 3-cyclopropyl-2-fluoro-1-[5-(1-methylpyrrole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]propan-1-one?
3-cyclopropyl-2-fluoro-1-[5-(1-methylpyrrole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]propan-1-one has a molecular weight of 333.41 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-fluoro-1-[5-(1-methylpyrrole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]propan-1-one is sourced from PubChem (CID 166340831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).