15-cyclopropyl-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

C16H13F2N5 — CID 11587692

IUPAC15-cyclopropyl-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(C3CC3)ccc1-2
InChIInChI=1S/C16H13F2N5/c17-15(18)14-13-6-23-16(19-7-21-23)11-5-10(9-1-2-9)3-4-12(11)22(13)8-20-14/h3-5,7-9,15H,1-2,6H2
InChIKeyHESDHNAKLSLTEW-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.31
Rot. Bonds2

About 15-cyclopropyl-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-cyclopropyl-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 11587692) has the molecular formula C16H13F2N5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 15-cyclopropyl-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-cyclopropyl-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 CID11587692
Molecular FormulaC16H13F2N5
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name15-cyclopropyl-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(C3CC3)ccc1-2
InChIInChI=1S/C16H13F2N5/c17-15(18)14-13-6-23-16(19-7-21-23)11-5-10(9-1-2-9)3-4-12(11)22(13)8-20-14/h3-5,7-9,15H,1-2,6H2
InChIKeyHESDHNAKLSLTEW-UHFFFAOYSA-N
XLogP3.31
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 11587692) is 15-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C3CC3)ccc1-2.
What is the InChIKey of 15-cyclopropyl-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 HESDHNAKLSLTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5/c17-15(18)14-13-6-23-16(19-7-21-23)11-5-10(9-1-2-9)3-4-12(11)22(13)8-20-14/h3-5,7-9,15H,1-2,6H2.
What are the key properties of 15-cyclopropyl-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-cyclopropyl-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 313.31 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-cyclopropyl-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 11587692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).