14-(3-fluoro-4-methoxyphenyl)-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaene

C20H17FN4O — CID 71535610

IUPAC14-(3-fluoro-4-methoxyphenyl)-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaene
SMILESCOc1ccc(C2CC=C3c4c(c[nH]c42)C=CC2=CN=CNN23)cc1F
InChIInChI=1S/C20H17FN4O/c1-26-18-7-3-12(8-16(18)21)15-5-6-17-19-13(9-23-20(15)19)2-4-14-10-22-11-24-25(14)17/h2-4,6-11,15,23H,5H2,1H3,(H,22,24)
InChIKeyGLZAMBZPVSSHNA-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.76
Rot. Bonds2

About 14-(3-fluoro-4-methoxyphenyl)-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaene

14-(3-fluoro-4-methoxyphenyl)-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaene (PubChem CID 71535610) has the molecular formula C20H17FN4O and a molecular weight of 348.38 g/mol. Its IUPAC name is 14-(3-fluoro-4-methoxyphenyl)-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaene.

Molecular Properties

Compound Name14-(3-fluoro-4-methoxyphenyl)-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaene
PubChem CID71535610
Molecular FormulaC20H17FN4O
Molecular Weight348.38 g/mol
Exact Mass348.14
IUPAC Name14-(3-fluoro-4-methoxyphenyl)-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaene
SMILESCOc1ccc(C2CC=C3c4c(c[nH]c42)C=CC2=CN=CNN23)cc1F
InChIInChI=1S/C20H17FN4O/c1-26-18-7-3-12(8-16(18)21)15-5-6-17-19-13(9-23-20(15)19)2-4-14-10-22-11-24-25(14)17/h2-4,6-11,15,23H,5H2,1H3,(H,22,24)
InChIKeyGLZAMBZPVSSHNA-UHFFFAOYSA-N
XLogP3.76
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 14-(3-fluoro-4-methoxyphenyl)-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(3-fluoro-4-methoxyphenyl)-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaene?
The IUPAC name of 14-(3-fluoro-4-methoxyphenyl)-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaene (CID 71535610) is 14-(3-fluoro-4-methoxyphenyl)-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaene.
What is the SMILES notation for 14-(3-fluoro-4-methoxyphenyl)-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaene?
The canonical SMILES for 14-(3-fluoro-4-methoxyphenyl)-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaene is COc1ccc(C2CC=C3c4c(c[nH]c42)C=CC2=CN=CNN23)cc1F.
What is the InChIKey of 14-(3-fluoro-4-methoxyphenyl)-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaene?
The InChIKey is GLZAMBZPVSSHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O/c1-26-18-7-3-12(8-16(18)21)15-5-6-17-19-13(9-23-20(15)19)2-4-14-10-22-11-24-25(14)17/h2-4,6-11,15,23H,5H2,1H3,(H,22,24).
What are the key properties of 14-(3-fluoro-4-methoxyphenyl)-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaene?
14-(3-fluoro-4-methoxyphenyl)-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaene has a molecular weight of 348.38 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-fluoro-4-methoxyphenyl)-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaene is sourced from PubChem (CID 71535610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).