3-fluoro-7,11,15,19,20,23-hexazapentacyclo[14.5.2.12,6.111,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene

C19H21FN6 — CID 137014426

IUPAC3-fluoro-7,11,15,19,20,23-hexazapentacyclo[14.5.2.12,6.111,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NC1CCN(CCCN2)C1
InChIInChI=1S/C19H21FN6/c20-17-3-2-13-10-15(17)16-11-22-26-9-5-18(24-19(16)26)23-14-4-8-25(12-14)7-1-6-21-13/h2-3,5,9-11,14,21H,1,4,6-8,12H2,(H,23,24)
InChIKeyWRBBRPHOGZDXIG-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.84
Rot. Bonds

About 3-fluoro-7,11,15,19,20,23-hexazapentacyclo[14.5.2.12,6.111,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene

3-fluoro-7,11,15,19,20,23-hexazapentacyclo[14.5.2.12,6.111,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene (PubChem CID 137014426) has the molecular formula C19H21FN6 and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-fluoro-7,11,15,19,20,23-hexazapentacyclo[14.5.2.12,6.111,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene.

Molecular Properties

Compound Name3-fluoro-7,11,15,19,20,23-hexazapentacyclo[14.5.2.12,6.111,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene
PubChem CID137014426
Molecular FormulaC19H21FN6
Molecular Weight352.42 g/mol
Exact Mass352.18
IUPAC Name3-fluoro-7,11,15,19,20,23-hexazapentacyclo[14.5.2.12,6.111,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NC1CCN(CCCN2)C1
InChIInChI=1S/C19H21FN6/c20-17-3-2-13-10-15(17)16-11-22-26-9-5-18(24-19(16)26)23-14-4-8-25(12-14)7-1-6-21-13/h2-3,5,9-11,14,21H,1,4,6-8,12H2,(H,23,24)
InChIKeyWRBBRPHOGZDXIG-UHFFFAOYSA-N
XLogP2.84
TPSA57.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-7,11,15,19,20,23-hexazapentacyclo[14.5.2.12,6.111,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7,11,15,19,20,23-hexazapentacyclo[14.5.2.12,6.111,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene?
The IUPAC name of 3-fluoro-7,11,15,19,20,23-hexazapentacyclo[14.5.2.12,6.111,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene (CID 137014426) is 3-fluoro-7,11,15,19,20,23-hexazapentacyclo[14.5.2.12,6.111,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene.
What is the SMILES notation for 3-fluoro-7,11,15,19,20,23-hexazapentacyclo[14.5.2.12,6.111,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene?
The canonical SMILES for 3-fluoro-7,11,15,19,20,23-hexazapentacyclo[14.5.2.12,6.111,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene is Fc1ccc2cc1-c1cnn3ccc(nc13)NC1CCN(CCCN2)C1.
What is the InChIKey of 3-fluoro-7,11,15,19,20,23-hexazapentacyclo[14.5.2.12,6.111,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene?
The InChIKey is WRBBRPHOGZDXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6/c20-17-3-2-13-10-15(17)16-11-22-26-9-5-18(24-19(16)26)23-14-4-8-25(12-14)7-1-6-21-13/h2-3,5,9-11,14,21H,1,4,6-8,12H2,(H,23,24).
What are the key properties of 3-fluoro-7,11,15,19,20,23-hexazapentacyclo[14.5.2.12,6.111,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene?
3-fluoro-7,11,15,19,20,23-hexazapentacyclo[14.5.2.12,6.111,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene has a molecular weight of 352.42 g/mol, XLogP of 2.84, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7,11,15,19,20,23-hexazapentacyclo[14.5.2.12,6.111,14.019,22]pentacosa-1(22),2,4,6(25),16(23),17,20-heptaene is sourced from PubChem (CID 137014426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).