cyclopropyl-[(1S,5R)-3-(5-fluoropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C14H17FN4O — CID 175755022

IUPACcyclopropyl-[(1S,5R)-3-(5-fluoropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(C1CC1)N1[C@@H]2CC[C@H]1CN(c1ncncc1F)C2
InChIInChI=1S/C14H17FN4O/c15-12-5-16-8-17-13(12)18-6-10-3-4-11(7-18)19(10)14(20)9-1-2-9/h5,8-11H,1-4,6-7H2/t10-,11+
InChIKeyMSZTZLXPCYAPHT-PHIMTYICSA-N
MW276.31 g/mol
LogP1.21
Rot. Bonds2

About cyclopropyl-[(1S,5R)-3-(5-fluoropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

cyclopropyl-[(1S,5R)-3-(5-fluoropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 175755022) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is cyclopropyl-[(1S,5R)-3-(5-fluoropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(1S,5R)-3-(5-fluoropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID175755022
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Namecyclopropyl-[(1S,5R)-3-(5-fluoropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(C1CC1)N1[C@@H]2CC[C@H]1CN(c1ncncc1F)C2
InChIInChI=1S/C14H17FN4O/c15-12-5-16-8-17-13(12)18-6-10-3-4-11(7-18)19(10)14(20)9-1-2-9/h5,8-11H,1-4,6-7H2/t10-,11+
InChIKeyMSZTZLXPCYAPHT-PHIMTYICSA-N
XLogP1.21
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(1S,5R)-3-(5-fluoropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of cyclopropyl-[(1S,5R)-3-(5-fluoropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 175755022) is cyclopropyl-[(1S,5R)-3-(5-fluoropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for cyclopropyl-[(1S,5R)-3-(5-fluoropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for cyclopropyl-[(1S,5R)-3-(5-fluoropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is O=C(C1CC1)N1[C@@H]2CC[C@H]1CN(c1ncncc1F)C2.
What is the InChIKey of cyclopropyl-[(1S,5R)-3-(5-fluoropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is MSZTZLXPCYAPHT-PHIMTYICSA-N. The full InChI is InChI=1S/C14H17FN4O/c15-12-5-16-8-17-13(12)18-6-10-3-4-11(7-18)19(10)14(20)9-1-2-9/h5,8-11H,1-4,6-7H2/t10-,11+.
What are the key properties of cyclopropyl-[(1S,5R)-3-(5-fluoropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
cyclopropyl-[(1S,5R)-3-(5-fluoropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 276.31 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(1S,5R)-3-(5-fluoropyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 175755022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).