5-ethynyl-12-fluoro-3,21-dimethyl-10-(4-methylpyrimidin-2-yl)oxy-6,17,19,21-tetraza-8-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-16-amine

C25H18FN8O+ — CID 155723222

IUPAC5-ethynyl-12-fluoro-3,21-dimethyl-10-(4-methylpyrimidin-2-yl)oxy-6,17,19,21-tetraza-8-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-16-amine
SMILESC#Cc1cc(C)c2c3c(c4c(N)ncnc4n3C)c3c(F)cc(Oc4nccc(C)n4)c[n+]3c2n1
InChIInChI=1S/C25H18FN8O/c1-5-14-8-12(2)17-21-18(19-22(27)29-11-30-23(19)33(21)4)20-16(26)9-15(10-34(20)24(17)32-14)35-25-28-7-6-13(3)31-25/h1,6-11H,2-4H3,(H2,27,29,30)/q+1
InChIKeyWMXHHBRZLUSBFT-UHFFFAOYSA-N
MW465.47 g/mol
LogP3.31
Rot. Bonds2

About 5-ethynyl-12-fluoro-3,21-dimethyl-10-(4-methylpyrimidin-2-yl)oxy-6,17,19,21-tetraza-8-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-16-amine

5-ethynyl-12-fluoro-3,21-dimethyl-10-(4-methylpyrimidin-2-yl)oxy-6,17,19,21-tetraza-8-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-16-amine (PubChem CID 155723222) has the molecular formula C25H18FN8O+ and a molecular weight of 465.47 g/mol. Its IUPAC name is 5-ethynyl-12-fluoro-3,21-dimethyl-10-(4-methylpyrimidin-2-yl)oxy-6,17,19,21-tetraza-8-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-16-amine.

Molecular Properties

Compound Name5-ethynyl-12-fluoro-3,21-dimethyl-10-(4-methylpyrimidin-2-yl)oxy-6,17,19,21-tetraza-8-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-16-amine
PubChem CID155723222
Molecular FormulaC25H18FN8O+
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Name5-ethynyl-12-fluoro-3,21-dimethyl-10-(4-methylpyrimidin-2-yl)oxy-6,17,19,21-tetraza-8-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-16-amine
SMILESC#Cc1cc(C)c2c3c(c4c(N)ncnc4n3C)c3c(F)cc(Oc4nccc(C)n4)c[n+]3c2n1
InChIInChI=1S/C25H18FN8O/c1-5-14-8-12(2)17-21-18(19-22(27)29-11-30-23(19)33(21)4)20-16(26)9-15(10-34(20)24(17)32-14)35-25-28-7-6-13(3)31-25/h1,6-11H,2-4H3,(H2,27,29,30)/q+1
InChIKeyWMXHHBRZLUSBFT-UHFFFAOYSA-N
XLogP3.31
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-ethynyl-12-fluoro-3,21-dimethyl-10-(4-methylpyrimidin-2-yl)oxy-6,17,19,21-tetraza-8-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-16-amine 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 5-ethynyl-12-fluoro-3,21-dimethyl-10-(4-methylpyrimidin-2-yl)oxy-6,17,19,21-tetraza-8-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-16-amine?
The IUPAC name of 5-ethynyl-12-fluoro-3,21-dimethyl-10-(4-methylpyrimidin-2-yl)oxy-6,17,19,21-tetraza-8-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-16-amine (CID 155723222) is 5-ethynyl-12-fluoro-3,21-dimethyl-10-(4-methylpyrimidin-2-yl)oxy-6,17,19,21-tetraza-8-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-16-amine.
What is the SMILES notation for 5-ethynyl-12-fluoro-3,21-dimethyl-10-(4-methylpyrimidin-2-yl)oxy-6,17,19,21-tetraza-8-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-16-amine?
The canonical SMILES for 5-ethynyl-12-fluoro-3,21-dimethyl-10-(4-methylpyrimidin-2-yl)oxy-6,17,19,21-tetraza-8-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-16-amine is C#Cc1cc(C)c2c3c(c4c(N)ncnc4n3C)c3c(F)cc(Oc4nccc(C)n4)c[n+]3c2n1.
What is the InChIKey of 5-ethynyl-12-fluoro-3,21-dimethyl-10-(4-methylpyrimidin-2-yl)oxy-6,17,19,21-tetraza-8-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-16-amine?
The InChIKey is WMXHHBRZLUSBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN8O/c1-5-14-8-12(2)17-21-18(19-22(27)29-11-30-23(19)33(21)4)20-16(26)9-15(10-34(20)24(17)32-14)35-25-28-7-6-13(3)31-25/h1,6-11H,2-4H3,(H2,27,29,30)/q+1.
What are the key properties of 5-ethynyl-12-fluoro-3,21-dimethyl-10-(4-methylpyrimidin-2-yl)oxy-6,17,19,21-tetraza-8-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-16-amine?
5-ethynyl-12-fluoro-3,21-dimethyl-10-(4-methylpyrimidin-2-yl)oxy-6,17,19,21-tetraza-8-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-16-amine has a molecular weight of 465.47 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-12-fluoro-3,21-dimethyl-10-(4-methylpyrimidin-2-yl)oxy-6,17,19,21-tetraza-8-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-16-amine is sourced from PubChem (CID 155723222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).