4-(4-amino-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)-3-fluorophenol

C19H16FN5O — CID 71537852

IUPAC4-(4-amino-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)-3-fluorophenol
SMILESNC1=NC=C2C=Cc3c[nH]c4c3C(=CCC4c3ccc(O)cc3F)N2N1
InChIInChI=1S/C19H16FN5O/c20-15-7-12(26)3-4-13(15)14-5-6-16-17-10(8-22-18(14)17)1-2-11-9-23-19(21)24-25(11)16/h1-4,6-9,14,22,26H,5H2,(H3,21,23,24)
InChIKeyFXUIKNRUFYLMDM-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.74
Rot. Bonds1

About 4-(4-amino-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)-3-fluorophenol

4-(4-amino-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)-3-fluorophenol (PubChem CID 71537852) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is 4-(4-amino-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)-3-fluorophenol.

Molecular Properties

Compound Name4-(4-amino-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)-3-fluorophenol
PubChem CID71537852
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name4-(4-amino-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)-3-fluorophenol
SMILESNC1=NC=C2C=Cc3c[nH]c4c3C(=CCC4c3ccc(O)cc3F)N2N1
InChIInChI=1S/C19H16FN5O/c20-15-7-12(26)3-4-13(15)14-5-6-16-17-10(8-22-18(14)17)1-2-11-9-23-19(21)24-25(11)16/h1-4,6-9,14,22,26H,5H2,(H3,21,23,24)
InChIKeyFXUIKNRUFYLMDM-UHFFFAOYSA-N
XLogP2.74
TPSA89.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-(4-amino-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)-3-fluorophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)-3-fluorophenol?
The IUPAC name of 4-(4-amino-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)-3-fluorophenol (CID 71537852) is 4-(4-amino-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)-3-fluorophenol.
What is the SMILES notation for 4-(4-amino-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)-3-fluorophenol?
The canonical SMILES for 4-(4-amino-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)-3-fluorophenol is NC1=NC=C2C=Cc3c[nH]c4c3C(=CCC4c3ccc(O)cc3F)N2N1.
What is the InChIKey of 4-(4-amino-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)-3-fluorophenol?
The InChIKey is FXUIKNRUFYLMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O/c20-15-7-12(26)3-4-13(15)14-5-6-16-17-10(8-22-18(14)17)1-2-11-9-23-19(21)24-25(11)16/h1-4,6-9,14,22,26H,5H2,(H3,21,23,24).
What are the key properties of 4-(4-amino-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)-3-fluorophenol?
4-(4-amino-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)-3-fluorophenol has a molecular weight of 349.37 g/mol, XLogP of 2.74, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)-3-fluorophenol is sourced from PubChem (CID 71537852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).