4-[[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3,5-dimethyl-1,2-oxazole

C17H21FN4O — CID 172893719

IUPAC4-[[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1C2CC1CN(Cc1ncccc1F)C2
InChIInChI=1S/C17H21FN4O/c1-11-15(12(2)23-20-11)9-22-13-6-14(22)8-21(7-13)10-17-16(18)4-3-5-19-17/h3-5,13-14H,6-10H2,1-2H3
InChIKeyQORYFIKQEHLSIY-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.28
Rot. Bonds4

About 4-[[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3,5-dimethyl-1,2-oxazole

4-[[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 172893719) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-[[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID172893719
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name4-[[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1C2CC1CN(Cc1ncccc1F)C2
InChIInChI=1S/C17H21FN4O/c1-11-15(12(2)23-20-11)9-22-13-6-14(22)8-21(7-13)10-17-16(18)4-3-5-19-17/h3-5,13-14H,6-10H2,1-2H3
InChIKeyQORYFIKQEHLSIY-UHFFFAOYSA-N
XLogP2.28
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3,5-dimethyl-1,2-oxazole (CID 172893719) is 4-[[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CN1C2CC1CN(Cc1ncccc1F)C2.
What is the InChIKey of 4-[[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is QORYFIKQEHLSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-11-15(12(2)23-20-11)9-22-13-6-14(22)8-21(7-13)10-17-16(18)4-3-5-19-17/h3-5,13-14H,6-10H2,1-2H3.
What are the key properties of 4-[[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3,5-dimethyl-1,2-oxazole?
4-[[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 316.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 172893719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).