5-chloro-15-(2-fluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C14H11ClFN5O — CID 11537035

IUPAC5-chloro-15-(2-fluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESFCCOc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIInChI=1S/C14H11ClFN5O/c15-13-12-6-21-14(17-7-19-21)10-5-9(22-4-3-16)1-2-11(10)20(12)8-18-13/h1-2,5,7-8H,3-4,6H2
InChIKeyHIAZHPARQOAXPQ-UHFFFAOYSA-N
MW319.73 g/mol
LogP2.49
Rot. Bonds3

About 5-chloro-15-(2-fluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

5-chloro-15-(2-fluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 11537035) has the molecular formula C14H11ClFN5O and a molecular weight of 319.73 g/mol. Its IUPAC name is 5-chloro-15-(2-fluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name5-chloro-15-(2-fluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID11537035
Molecular FormulaC14H11ClFN5O
Molecular Weight319.73 g/mol
Exact Mass319.06
IUPAC Name5-chloro-15-(2-fluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESFCCOc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIInChI=1S/C14H11ClFN5O/c15-13-12-6-21-14(17-7-19-21)10-5-9(22-4-3-16)1-2-11(10)20(12)8-18-13/h1-2,5,7-8H,3-4,6H2
InChIKeyHIAZHPARQOAXPQ-UHFFFAOYSA-N
XLogP2.49
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.73
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-chloro-15-(2-fluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-15-(2-fluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 5-chloro-15-(2-fluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 11537035) is 5-chloro-15-(2-fluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 5-chloro-15-(2-fluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 5-chloro-15-(2-fluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is FCCOc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2.
What is the InChIKey of 5-chloro-15-(2-fluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is HIAZHPARQOAXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN5O/c15-13-12-6-21-14(17-7-19-21)10-5-9(22-4-3-16)1-2-11(10)20(12)8-18-13/h1-2,5,7-8H,3-4,6H2.
What are the key properties of 5-chloro-15-(2-fluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
5-chloro-15-(2-fluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 319.73 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-15-(2-fluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 11537035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).