15,16-difluoro-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione

C18H14F2N4O2 — CID 46904457

IUPAC15,16-difluoro-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione
SMILESCCCC1NC(=O)c2cccnc2-n2c1nc1cc(F)c(F)cc1c2=O
InChIInChI=1S/C18H14F2N4O2/c1-2-4-13-16-22-14-8-12(20)11(19)7-10(14)18(26)24(16)15-9(17(25)23-13)5-3-6-21-15/h3,5-8,13H,2,4H2,1H3,(H,23,25)
InChIKeyQIPXBKYXTCUYCD-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.64
Rot. Bonds2

About 15,16-difluoro-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione

15,16-difluoro-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione (PubChem CID 46904457) has the molecular formula C18H14F2N4O2 and a molecular weight of 356.33 g/mol. Its IUPAC name is 15,16-difluoro-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione.

Molecular Properties

Compound Name15,16-difluoro-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione
PubChem CID46904457
Molecular FormulaC18H14F2N4O2
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name15,16-difluoro-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione
SMILESCCCC1NC(=O)c2cccnc2-n2c1nc1cc(F)c(F)cc1c2=O
InChIInChI=1S/C18H14F2N4O2/c1-2-4-13-16-22-14-8-12(20)11(19)7-10(14)18(26)24(16)15-9(17(25)23-13)5-3-6-21-15/h3,5-8,13H,2,4H2,1H3,(H,23,25)
InChIKeyQIPXBKYXTCUYCD-UHFFFAOYSA-N
XLogP2.64
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 15,16-difluoro-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,16-difluoro-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione?
The IUPAC name of 15,16-difluoro-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione (CID 46904457) is 15,16-difluoro-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione.
What is the SMILES notation for 15,16-difluoro-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione?
The canonical SMILES for 15,16-difluoro-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione is CCCC1NC(=O)c2cccnc2-n2c1nc1cc(F)c(F)cc1c2=O.
What is the InChIKey of 15,16-difluoro-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione?
The InChIKey is QIPXBKYXTCUYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2/c1-2-4-13-16-22-14-8-12(20)11(19)7-10(14)18(26)24(16)15-9(17(25)23-13)5-3-6-21-15/h3,5-8,13H,2,4H2,1H3,(H,23,25).
What are the key properties of 15,16-difluoro-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione?
15,16-difluoro-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione has a molecular weight of 356.33 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-difluoro-10-propyl-1,3,9,12-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-2(7),3,5,11,13,15,17-heptaene-8,19-dione is sourced from PubChem (CID 46904457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).