(5-amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone

C24H20FN5O2S — CID 174360191

IUPAC(5-amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone
SMILESCc1noc2cc(-c3sc(C(=O)N4C5CC6C4CC6(N)C5)cc3-c3cncnc3)c(F)cc12
InChIInChI=1S/C24H20FN5O2S/c1-11-14-3-18(25)16(4-20(14)32-29-11)22-15(12-8-27-10-28-9-12)5-21(33-22)23(31)30-13-2-17-19(30)7-24(17,26)6-13/h3-5,8-10,13,17,19H,2,6-7,26H2,1H3
InChIKeyFMZBXPWUGDUAJP-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.17
Rot. Bonds3

About (5-amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone

(5-amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone (PubChem CID 174360191) has the molecular formula C24H20FN5O2S and a molecular weight of 461.52 g/mol. Its IUPAC name is (5-amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone.

Molecular Properties

Compound Name(5-amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone
PubChem CID174360191
Molecular FormulaC24H20FN5O2S
Molecular Weight461.52 g/mol
Exact Mass461.13
IUPAC Name(5-amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone
SMILESCc1noc2cc(-c3sc(C(=O)N4C5CC6C4CC6(N)C5)cc3-c3cncnc3)c(F)cc12
InChIInChI=1S/C24H20FN5O2S/c1-11-14-3-18(25)16(4-20(14)32-29-11)22-15(12-8-27-10-28-9-12)5-21(33-22)23(31)30-13-2-17-19(30)7-24(17,26)6-13/h3-5,8-10,13,17,19H,2,6-7,26H2,1H3
InChIKeyFMZBXPWUGDUAJP-UHFFFAOYSA-N
XLogP4.17
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5-amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone?
The IUPAC name of (5-amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone (CID 174360191) is (5-amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone.
What is the SMILES notation for (5-amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone?
The canonical SMILES for (5-amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone is Cc1noc2cc(-c3sc(C(=O)N4C5CC6C4CC6(N)C5)cc3-c3cncnc3)c(F)cc12.
What is the InChIKey of (5-amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone?
The InChIKey is FMZBXPWUGDUAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O2S/c1-11-14-3-18(25)16(4-20(14)32-29-11)22-15(12-8-27-10-28-9-12)5-21(33-22)23(31)30-13-2-17-19(30)7-24(17,26)6-13/h3-5,8-10,13,17,19H,2,6-7,26H2,1H3.
What are the key properties of (5-amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone?
(5-amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone has a molecular weight of 461.52 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone is sourced from PubChem (CID 174360191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).