3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene

C16H17N3 — CID 45359026

IUPAC3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
SMILES[2H]C1([2H])NCC2c3ccccc3Cc3cccnc3N2C1([2H])[2H]
InChIInChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2/i8D2,9D2
InChIKeyFGLAMNFOHWVQOH-LZMSFWOYSA-N
MW255.36 g/mol
LogP2.14
Rot. Bonds

About 3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene

3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene (PubChem CID 45359026) has the molecular formula C16H17N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene.

Molecular Properties

Compound Name3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
PubChem CID45359026
Molecular FormulaC16H17N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
SMILES[2H]C1([2H])NCC2c3ccccc3Cc3cccnc3N2C1([2H])[2H]
InChIInChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2/i8D2,9D2
InChIKeyFGLAMNFOHWVQOH-LZMSFWOYSA-N
XLogP2.14
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The IUPAC name of 3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene (CID 45359026) is 3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene.
What is the SMILES notation for 3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The canonical SMILES for 3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene is [2H]C1([2H])NCC2c3ccccc3Cc3cccnc3N2C1([2H])[2H].
What is the InChIKey of 3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The InChIKey is FGLAMNFOHWVQOH-LZMSFWOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2/i8D2,9D2.
What are the key properties of 3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene has a molecular weight of 255.36 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene is sourced from PubChem (CID 45359026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).