4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene

C21H13N3O — CID 164805090

IUPAC4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene
SMILES[2H]C([2H])([2H])c1cnc2c3ccccc3c3c4oc5ccccc5c4nn3c2c1
InChIInChI=1S/C21H13N3O/c1-12-10-16-18(22-11-12)13-6-2-3-7-14(13)20-21-19(23-24(16)20)15-8-4-5-9-17(15)25-21/h2-11H,1H3/i1D3
InChIKeyNFESYOAWDLKNRP-FIBGUPNXSA-N
MW326.37 g/mol
LogP5.24
Rot. Bonds1

About 4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene

4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene (PubChem CID 164805090) has the molecular formula C21H13N3O and a molecular weight of 326.37 g/mol. Its IUPAC name is 4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene.

Molecular Properties

Compound Name4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene
PubChem CID164805090
Molecular FormulaC21H13N3O
Molecular Weight326.37 g/mol
Exact Mass326.12
IUPAC Name4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene
SMILES[2H]C([2H])([2H])c1cnc2c3ccccc3c3c4oc5ccccc5c4nn3c2c1
InChIInChI=1S/C21H13N3O/c1-12-10-16-18(22-11-12)13-6-2-3-7-14(13)20-21-19(23-24(16)20)15-8-4-5-9-17(15)25-21/h2-11H,1H3/i1D3
InChIKeyNFESYOAWDLKNRP-FIBGUPNXSA-N
XLogP5.24
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.37
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene with MolForge

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Related Compounds

3-methyl-[1]benzofuro[3,2-b]pyridine
CID 118331307
19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene
CID 164803382
16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene
CID 161477580
5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
CID 164528112
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
CID 140828090
4-[5-(trideuteriomethyl)-2-pyridinyl]-23-oxa-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 164803327
3,4,9-tris(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
CID 164805086
3-[2,6-di(dibenzofuran-4-yl)phenyl]-7,10-dimethylphenanthro[9,10-b]pyrazine
CID 89475765
3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 111476407
4-([1]benzofuro[3,2-b]pyridin-4-yl)-[1]benzofuro[3,2-b]pyridine
CID 142281054
2-dibenzofuran-4-yl-1,6-dimethylimidazo[4,5-c]pyridine
CID 156657410
3,4-dimethyl-1-(trideuteriomethyl)dibenzofuran
CID 167687599

Frequently Asked Questions

What is the IUPAC name of 4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene?
The IUPAC name of 4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene (CID 164805090) is 4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene.
What is the SMILES notation for 4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene?
The canonical SMILES for 4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene is [2H]C([2H])([2H])c1cnc2c3ccccc3c3c4oc5ccccc5c4nn3c2c1.
What is the InChIKey of 4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene?
The InChIKey is NFESYOAWDLKNRP-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H13N3O/c1-12-10-16-18(22-11-12)13-6-2-3-7-14(13)20-21-19(23-24(16)20)15-8-4-5-9-17(15)25-21/h2-11H,1H3/i1D3.
What are the key properties of 4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene?
4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene has a molecular weight of 326.37 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene is sourced from PubChem (CID 164805090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).