5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione

C17H31N3O3 — CID 155759984

IUPAC5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione
SMILES[H]/N=C1\NC(=O)CCCCCCCCCCC(C)OC(=O)CN1C([2H])([2H])[2H]
InChIInChI=1S/C17H31N3O3/c1-14-11-9-7-5-3-4-6-8-10-12-15(21)19-17(18)20(2)13-16(22)23-14/h14H,3-13H2,1-2H3,(H2,18,19,21)/i2D3
InChIKeyOIUBAEJAAVIFBZ-BMSJAHLVSA-N
MW328.47 g/mol
LogP2.82
Rot. Bonds1

About 5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione

5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione (PubChem CID 155759984) has the molecular formula C17H31N3O3 and a molecular weight of 328.47 g/mol. Its IUPAC name is 5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione.

Molecular Properties

Compound Name5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione
PubChem CID155759984
Molecular FormulaC17H31N3O3
Molecular Weight328.47 g/mol
Exact Mass328.26
IUPAC Name5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione
SMILES[H]/N=C1\NC(=O)CCCCCCCCCCC(C)OC(=O)CN1C([2H])([2H])[2H]
InChIInChI=1S/C17H31N3O3/c1-14-11-9-7-5-3-4-6-8-10-12-15(21)19-17(18)20(2)13-16(22)23-14/h14H,3-13H2,1-2H3,(H2,18,19,21)/i2D3
InChIKeyOIUBAEJAAVIFBZ-BMSJAHLVSA-N
XLogP2.82
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione?
The IUPAC name of 5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione (CID 155759984) is 5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione.
What is the SMILES notation for 5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione?
The canonical SMILES for 5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione is [H]/N=C1\NC(=O)CCCCCCCCCCC(C)OC(=O)CN1C([2H])([2H])[2H].
What is the InChIKey of 5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione?
The InChIKey is OIUBAEJAAVIFBZ-BMSJAHLVSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-14-11-9-7-5-3-4-6-8-10-12-15(21)19-17(18)20(2)13-16(22)23-14/h14H,3-13H2,1-2H3,(H2,18,19,21)/i2D3.
What are the key properties of 5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione?
5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione has a molecular weight of 328.47 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione is sourced from PubChem (CID 155759984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).