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

C14H10ClF2N5O — CID 11588095

IUPAC5-chloro-15-(2,2-difluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESFC(F)COc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIInChI=1S/C14H10ClF2N5O/c15-13-11-4-22-14(18-6-20-22)9-3-8(23-5-12(16)17)1-2-10(9)21(11)7-19-13/h1-3,6-7,12H,4-5H2
InChIKeyIMYSCLDYBCGDJL-UHFFFAOYSA-N
MW337.72 g/mol
LogP2.79
Rot. Bonds3

About 5-chloro-15-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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 11588095) has the molecular formula C14H10ClF2N5O and a molecular weight of 337.72 g/mol. Its IUPAC name is 5-chloro-15-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID11588095
Molecular FormulaC14H10ClF2N5O
Molecular Weight337.72 g/mol
Exact Mass337.05
IUPAC Name5-chloro-15-(2,2-difluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESFC(F)COc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIInChI=1S/C14H10ClF2N5O/c15-13-11-4-22-14(18-6-20-22)9-3-8(23-5-12(16)17)1-2-10(9)21(11)7-19-13/h1-3,6-7,12H,4-5H2
InChIKeyIMYSCLDYBCGDJL-UHFFFAOYSA-N
XLogP2.79
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.72
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-chloro-15-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 11588095) is 5-chloro-15-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is FC(F)COc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2.
What is the InChIKey of 5-chloro-15-(2,2-difluoroethoxy)-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 IMYSCLDYBCGDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2N5O/c15-13-11-4-22-14(18-6-20-22)9-3-8(23-5-12(16)17)1-2-10(9)21(11)7-19-13/h1-3,6-7,12H,4-5H2.
What are the key properties of 5-chloro-15-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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 337.72 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-15-(2,2-difluoroethoxy)-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 11588095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).