13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C22H16FN5O — CID 58354655

IUPAC13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCCOc1ncccc1-c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12
InChIInChI=1S/C22H16FN5O/c1-2-29-22-14(6-4-8-25-22)19-16(23)11-27-21-20(19)15-9-17(26-12-18(15)28-21)13-5-3-7-24-10-13/h3-12H,2H2,1H3,(H,27,28)
InChIKeyULLFLQFWQWQDSJ-UHFFFAOYSA-N
MW385.40 g/mol
LogP4.77
Rot. Bonds4

About 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 58354655) has the molecular formula C22H16FN5O and a molecular weight of 385.40 g/mol. Its IUPAC name is 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID58354655
Molecular FormulaC22H16FN5O
Molecular Weight385.40 g/mol
Exact Mass385.13
IUPAC Name13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCCOc1ncccc1-c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12
InChIInChI=1S/C22H16FN5O/c1-2-29-22-14(6-4-8-25-22)19-16(23)11-27-21-20(19)15-9-17(26-12-18(15)28-21)13-5-3-7-24-10-13/h3-12H,2H2,1H3,(H,27,28)
InChIKeyULLFLQFWQWQDSJ-UHFFFAOYSA-N
XLogP4.77
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 58354655) is 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is CCOc1ncccc1-c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12.
What is the InChIKey of 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is ULLFLQFWQWQDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O/c1-2-29-22-14(6-4-8-25-22)19-16(23)11-27-21-20(19)15-9-17(26-12-18(15)28-21)13-5-3-7-24-10-13/h3-12H,2H2,1H3,(H,27,28).
What are the key properties of 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 385.40 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 58354655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).