6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole

C18H18FN5O — CID 172882811

IUPAC6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole
SMILESCc1ccnc(N2CC3CC(C2)N3Cc2noc3cc(F)ccc23)n1
InChIInChI=1S/C18H18FN5O/c1-11-4-5-20-18(21-11)23-8-13-7-14(9-23)24(13)10-16-15-3-2-12(19)6-17(15)25-22-16/h2-6,13-14H,7-10H2,1H3
InChIKeyRGWMVEGDUCZQBK-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.53
Rot. Bonds3

About 6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole

6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole (PubChem CID 172882811) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole
PubChem CID172882811
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole
SMILESCc1ccnc(N2CC3CC(C2)N3Cc2noc3cc(F)ccc23)n1
InChIInChI=1S/C18H18FN5O/c1-11-4-5-20-18(21-11)23-8-13-7-14(9-23)24(13)10-16-15-3-2-12(19)6-17(15)25-22-16/h2-6,13-14H,7-10H2,1H3
InChIKeyRGWMVEGDUCZQBK-UHFFFAOYSA-N
XLogP2.53
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole (CID 172882811) is 6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole is Cc1ccnc(N2CC3CC(C2)N3Cc2noc3cc(F)ccc23)n1.
What is the InChIKey of 6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole?
The InChIKey is RGWMVEGDUCZQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-11-4-5-20-18(21-11)23-8-13-7-14(9-23)24(13)10-16-15-3-2-12(19)6-17(15)25-22-16/h2-6,13-14H,7-10H2,1H3.
What are the key properties of 6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole?
6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole has a molecular weight of 339.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 172882811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).