N-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine

C22H20FN3O4 — CID 72945807

IUPACN-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
SMILESC#Cc1cccc(Nc2nc([18F])nc3cc4c(cc23)OCCOCCOCCO4)c1
InChIInChI=1S/C22H20FN3O4/c1-2-15-4-3-5-16(12-15)24-21-17-13-19-20(14-18(17)25-22(23)26-21)30-11-9-28-7-6-27-8-10-29-19/h1,3-5,12-14H,6-11H2,(H,24,25,26)/i23-1
InChIKeyWFQMWJAVOXDMHS-VNRZBHCFSA-N
MW408.42 g/mol
LogP3.30
Rot. Bonds2

About N-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine

N-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine (PubChem CID 72945807) has the molecular formula C22H20FN3O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
PubChem CID72945807
Molecular FormulaC22H20FN3O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC NameN-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
SMILESC#Cc1cccc(Nc2nc([18F])nc3cc4c(cc23)OCCOCCOCCO4)c1
InChIInChI=1S/C22H20FN3O4/c1-2-15-4-3-5-16(12-15)24-21-17-13-19-20(14-18(17)25-22(23)26-21)30-11-9-28-7-6-27-8-10-29-19/h1,3-5,12-14H,6-11H2,(H,24,25,26)/i23-1
InChIKeyWFQMWJAVOXDMHS-VNRZBHCFSA-N
XLogP3.30
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine with MolForge

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Related Compounds

6,6,7,7-tetradeuterio-N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 73053620
N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride
CID 18925061
N-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide
CID 141376733
N-(3-ethynylphenyl)-3H-dioxolo[3,4-g]quinazolin-8-amine
CID 23225844
N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 10216482
N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 60712717
4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one
CID 123297823
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one
CID 46176511
N-(3-ethynylphenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-amine
CID 88918636
5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine
CID 167153847
methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate
CID 142773010

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine?
The IUPAC name of N-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine (CID 72945807) is N-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine?
The canonical SMILES for N-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine is C#Cc1cccc(Nc2nc([18F])nc3cc4c(cc23)OCCOCCOCCO4)c1.
What is the InChIKey of N-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine?
The InChIKey is WFQMWJAVOXDMHS-VNRZBHCFSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-2-15-4-3-5-16(12-15)24-21-17-13-19-20(14-18(17)25-22(23)26-21)30-11-9-28-7-6-27-8-10-29-19/h1,3-5,12-14H,6-11H2,(H,24,25,26)/i23-1.
What are the key properties of N-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine?
N-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine has a molecular weight of 408.42 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine is sourced from PubChem (CID 72945807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).