8-[2-[6-(fluoromethyl)-3-pyridinyl]ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene

C21H23FN4 — CID 118401257

IUPAC8-[2-[6-(fluoromethyl)-3-pyridinyl]ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene
SMILESFCc1ccc(CCn2c3c(c4cccnc42)CN2CCCC2C3)cn1
InChIInChI=1S/C21H23FN4/c22-12-16-6-5-15(13-24-16)7-10-26-20-11-17-3-2-9-25(17)14-19(20)18-4-1-8-23-21(18)26/h1,4-6,8,13,17H,2-3,7,9-12,14H2
InChIKeyOQIPQRIWPPXKKC-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.66
Rot. Bonds4

About 8-[2-[6-(fluoromethyl)-3-pyridinyl]ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene

8-[2-[6-(fluoromethyl)-3-pyridinyl]ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene (PubChem CID 118401257) has the molecular formula C21H23FN4 and a molecular weight of 350.44 g/mol. Its IUPAC name is 8-[2-[6-(fluoromethyl)-3-pyridinyl]ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene.

Molecular Properties

Compound Name8-[2-[6-(fluoromethyl)-3-pyridinyl]ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene
PubChem CID118401257
Molecular FormulaC21H23FN4
Molecular Weight350.44 g/mol
Exact Mass350.19
IUPAC Name8-[2-[6-(fluoromethyl)-3-pyridinyl]ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene
SMILESFCc1ccc(CCn2c3c(c4cccnc42)CN2CCCC2C3)cn1
InChIInChI=1S/C21H23FN4/c22-12-16-6-5-15(13-24-16)7-10-26-20-11-17-3-2-9-25(17)14-19(20)18-4-1-8-23-21(18)26/h1,4-6,8,13,17H,2-3,7,9-12,14H2
InChIKeyOQIPQRIWPPXKKC-UHFFFAOYSA-N
XLogP3.66
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[6-(fluoromethyl)-3-pyridinyl]ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene?
The IUPAC name of 8-[2-[6-(fluoromethyl)-3-pyridinyl]ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene (CID 118401257) is 8-[2-[6-(fluoromethyl)-3-pyridinyl]ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene.
What is the SMILES notation for 8-[2-[6-(fluoromethyl)-3-pyridinyl]ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene?
The canonical SMILES for 8-[2-[6-(fluoromethyl)-3-pyridinyl]ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene is FCc1ccc(CCn2c3c(c4cccnc42)CN2CCCC2C3)cn1.
What is the InChIKey of 8-[2-[6-(fluoromethyl)-3-pyridinyl]ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene?
The InChIKey is OQIPQRIWPPXKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4/c22-12-16-6-5-15(13-24-16)7-10-26-20-11-17-3-2-9-25(17)14-19(20)18-4-1-8-23-21(18)26/h1,4-6,8,13,17H,2-3,7,9-12,14H2.
What are the key properties of 8-[2-[6-(fluoromethyl)-3-pyridinyl]ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene?
8-[2-[6-(fluoromethyl)-3-pyridinyl]ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene has a molecular weight of 350.44 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[6-(fluoromethyl)-3-pyridinyl]ethyl]-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 118401257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).