3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C19H17F2N5O2 — CID 86298450

IUPAC3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nnc3c(C)nc(-c4cc(OCCC[18F])ccc4F)n3c2n1
InChIInChI=1S/C19H17F2N5O2/c1-11-17-25-24-15-6-7-16(27-2)23-19(15)26(17)18(22-11)13-10-12(4-5-14(13)21)28-9-3-8-20/h4-7,10H,3,8-9H2,1-2H3/i20-1
InChIKeyAAJCENMHNPMXLK-LRFGSCOBSA-N
MW384.38 g/mol
LogP3.53
Rot. Bonds6

About 3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 86298450) has the molecular formula C19H17F2N5O2 and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID86298450
Molecular FormulaC19H17F2N5O2
Molecular Weight384.38 g/mol
Exact Mass384.14
IUPAC Name3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nnc3c(C)nc(-c4cc(OCCC[18F])ccc4F)n3c2n1
InChIInChI=1S/C19H17F2N5O2/c1-11-17-25-24-15-6-7-16(27-2)23-19(15)26(17)18(22-11)13-10-12(4-5-14(13)21)28-9-3-8-20/h4-7,10H,3,8-9H2,1-2H3/i20-1
InChIKeyAAJCENMHNPMXLK-LRFGSCOBSA-N
XLogP3.53
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Related Compounds

3-(2,5-dichlorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 59321218
12-methoxy-3-(2-methoxy-3-pyridinyl)-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 46199327
7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 142717793
12-methoxy-5-methyl-3-(1-methylpyrazol-4-yl)-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 46198719
3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110173744
3-(2-chloro-4-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648496
1-(5-chloro-2-fluorophenyl)-8-fluoro-6-methoxy-3-methylimidazo[5,1-c][1,2,4]benzotriazine
CID 68599250
7-fluoro-1-(2-methoxyphenyl)-3-methylimidazo[5,1-c][1,2,4]benzotriazine
CID 46199931
7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 46831367
2-(2-fluoro-5-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)imidazole
CID 56760532
12-methoxy-3-(4-methoxy-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629700
6-(8-bromooctoxy)-2-methoxyquinoline
CID 66960886

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 86298450) is 3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nnc3c(C)nc(-c4cc(OCCC[18F])ccc4F)n3c2n1.
What is the InChIKey of 3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is AAJCENMHNPMXLK-LRFGSCOBSA-N. The full InChI is InChI=1S/C19H17F2N5O2/c1-11-17-25-24-15-6-7-16(27-2)23-19(15)26(17)18(22-11)13-10-12(4-5-14(13)21)28-9-3-8-20/h4-7,10H,3,8-9H2,1-2H3/i20-1.
What are the key properties of 3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 384.38 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 86298450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).