17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione

C17H31N3O3 — CID 155760101

IUPAC17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione
SMILES[H]/N=C1\NC(=O)CCCCCCCCCC(CC)OC(=O)CN1C([2H])([2H])[2H]
InChIInChI=1S/C17H31N3O3/c1-3-14-11-9-7-5-4-6-8-10-12-15(21)19-17(18)20(2)13-16(22)23-14/h14H,3-13H2,1-2H3,(H2,18,19,21)/i2D3
InChIKeyGPQRHMQUYDTPBD-BMSJAHLVSA-N
MW328.47 g/mol
LogP2.82
Rot. Bonds2

About 17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione

17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione (PubChem CID 155760101) has the molecular formula C17H31N3O3 and a molecular weight of 328.47 g/mol. Its IUPAC name is 17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione.

Molecular Properties

Compound Name17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione
PubChem CID155760101
Molecular FormulaC17H31N3O3
Molecular Weight328.47 g/mol
Exact Mass328.26
IUPAC Name17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione
SMILES[H]/N=C1\NC(=O)CCCCCCCCCC(CC)OC(=O)CN1C([2H])([2H])[2H]
InChIInChI=1S/C17H31N3O3/c1-3-14-11-9-7-5-4-6-8-10-12-15(21)19-17(18)20(2)13-16(22)23-14/h14H,3-13H2,1-2H3,(H2,18,19,21)/i2D3
InChIKeyGPQRHMQUYDTPBD-BMSJAHLVSA-N
XLogP2.82
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
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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Related Compounds

bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione)
CID 165036993
5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione
CID 155163409
5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione
CID 155163343
5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione
CID 155759984
5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione
CID 155163387
(17R)-5-imino-4,17-dimethyl-1-oxa-4,6-diazacycloheptadecane-2,7-dione;hydrochloride
CID 155163465
benzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten
CID 158375750
10-imino-9-methyl-6-oxa-9,11-diazaspiro[4.16]henicosane-7,12-dione
CID 155759890
benzyl N-[(11E)-14-butyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate;14-butyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradecane-2,7-dione;ethyne;methane
CID 165023931
5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione
CID 142602224
(9R)-9-ethyloxonan-2-one
CID 54340758
16-ethyl-oxacyclohexadecan-2-one
CID 71324140

Frequently Asked Questions

What is the IUPAC name of 17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione?
The IUPAC name of 17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione (CID 155760101) is 17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione.
What is the SMILES notation for 17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione?
The canonical SMILES for 17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione is [H]/N=C1\NC(=O)CCCCCCCCCC(CC)OC(=O)CN1C([2H])([2H])[2H].
What is the InChIKey of 17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione?
The InChIKey is GPQRHMQUYDTPBD-BMSJAHLVSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-3-14-11-9-7-5-4-6-8-10-12-15(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 17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione?
17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione has a molecular weight of 328.47 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione is sourced from PubChem (CID 155760101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).