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

C20H15F2N5 — CID 11523404

IUPAC15-benzyl-5-(difluoromethyl)-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)c1ncn2c1Cn1ncnc1-c1cc(Cc3ccccc3)ccc1-2
InChIInChI=1S/C20H15F2N5/c21-19(22)18-17-10-27-20(23-11-25-27)15-9-14(8-13-4-2-1-3-5-13)6-7-16(15)26(17)12-24-18/h1-7,9,11-12,19H,8,10H2
InChIKeyAMPLFSJEJIVIND-UHFFFAOYSA-N
MW363.37 g/mol
LogP4.02
Rot. Bonds3

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

15-benzyl-5-(difluoromethyl)-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 11523404) has the molecular formula C20H15F2N5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 15-benzyl-5-(difluoromethyl)-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 Name15-benzyl-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID11523404
Molecular FormulaC20H15F2N5
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name15-benzyl-5-(difluoromethyl)-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)c1ncn2c1Cn1ncnc1-c1cc(Cc3ccccc3)ccc1-2
InChIInChI=1S/C20H15F2N5/c21-19(22)18-17-10-27-20(23-11-25-27)15-9-14(8-13-4-2-1-3-5-13)6-7-16(15)26(17)12-24-18/h1-7,9,11-12,19H,8,10H2
InChIKeyAMPLFSJEJIVIND-UHFFFAOYSA-N
XLogP4.02
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-benzyl-5-(difluoromethyl)-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 15-benzyl-5-(difluoromethyl)-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 15-benzyl-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 11523404) is 15-benzyl-5-(difluoromethyl)-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 15-benzyl-5-(difluoromethyl)-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 15-benzyl-5-(difluoromethyl)-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)c1ncn2c1Cn1ncnc1-c1cc(Cc3ccccc3)ccc1-2.
What is the InChIKey of 15-benzyl-5-(difluoromethyl)-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 AMPLFSJEJIVIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5/c21-19(22)18-17-10-27-20(23-11-25-27)15-9-14(8-13-4-2-1-3-5-13)6-7-16(15)26(17)12-24-18/h1-7,9,11-12,19H,8,10H2.
What are the key properties of 15-benzyl-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
15-benzyl-5-(difluoromethyl)-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 363.37 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-benzyl-5-(difluoromethyl)-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 11523404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).