8-[(2-fluoro-4-pyridinyl)methyl]-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-6-carboxylic acid

C24H17FN4O2 — CID 19606088

IUPAC8-[(2-fluoro-4-pyridinyl)methyl]-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-6-carboxylic acid
SMILESO=C(O)c1ccnc2c1C(Cc1ccncc1)(Cc1ccnc(F)c1)c1cccnc1-2
InChIInChI=1S/C24H17FN4O2/c25-19-12-16(5-10-27-19)14-24(13-15-3-8-26-9-4-15)18-2-1-7-28-21(18)22-20(24)17(23(30)31)6-11-29-22/h1-12H,13-14H2,(H,30,31)
InChIKeyXRNSNKUFWICIIY-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.86
Rot. Bonds5

About 8-[(2-fluoro-4-pyridinyl)methyl]-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-6-carboxylic acid

8-[(2-fluoro-4-pyridinyl)methyl]-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-6-carboxylic acid (PubChem CID 19606088) has the molecular formula C24H17FN4O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is 8-[(2-fluoro-4-pyridinyl)methyl]-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-6-carboxylic acid.

Molecular Properties

Compound Name8-[(2-fluoro-4-pyridinyl)methyl]-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-6-carboxylic acid
PubChem CID19606088
Molecular FormulaC24H17FN4O2
Molecular Weight412.42 g/mol
Exact Mass412.13
IUPAC Name8-[(2-fluoro-4-pyridinyl)methyl]-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-6-carboxylic acid
SMILESO=C(O)c1ccnc2c1C(Cc1ccncc1)(Cc1ccnc(F)c1)c1cccnc1-2
InChIInChI=1S/C24H17FN4O2/c25-19-12-16(5-10-27-19)14-24(13-15-3-8-26-9-4-15)18-2-1-7-28-21(18)22-20(24)17(23(30)31)6-11-29-22/h1-12H,13-14H2,(H,30,31)
InChIKeyXRNSNKUFWICIIY-UHFFFAOYSA-N
XLogP3.86
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-fluoro-4-pyridinyl)methyl]-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-6-carboxylic acid?
The IUPAC name of 8-[(2-fluoro-4-pyridinyl)methyl]-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-6-carboxylic acid (CID 19606088) is 8-[(2-fluoro-4-pyridinyl)methyl]-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-6-carboxylic acid.
What is the SMILES notation for 8-[(2-fluoro-4-pyridinyl)methyl]-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-6-carboxylic acid?
The canonical SMILES for 8-[(2-fluoro-4-pyridinyl)methyl]-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-6-carboxylic acid is O=C(O)c1ccnc2c1C(Cc1ccncc1)(Cc1ccnc(F)c1)c1cccnc1-2.
What is the InChIKey of 8-[(2-fluoro-4-pyridinyl)methyl]-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-6-carboxylic acid?
The InChIKey is XRNSNKUFWICIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2/c25-19-12-16(5-10-27-19)14-24(13-15-3-8-26-9-4-15)18-2-1-7-28-21(18)22-20(24)17(23(30)31)6-11-29-22/h1-12H,13-14H2,(H,30,31).
What are the key properties of 8-[(2-fluoro-4-pyridinyl)methyl]-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-6-carboxylic acid?
8-[(2-fluoro-4-pyridinyl)methyl]-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-6-carboxylic acid has a molecular weight of 412.42 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-fluoro-4-pyridinyl)methyl]-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-6-carboxylic acid is sourced from PubChem (CID 19606088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).