benzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione

C30H42N6O8 — CID 165004061

IUPACbenzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione
SMILES[2H]C([2H])([2H])N1CC(=O)OCC/C=C/CCC(=O)NC1=NC(=O)OCc1ccccc1.[H]/N=C1\NC(=O)CCCCCCOC(=O)CN1C([2H])([2H])[2H]
InChIInChI=1S/C19H23N3O5.C11H19N3O3/c1-22-13-17(24)26-12-8-3-2-7-11-16(23)20-18(22)21-19(25)27-14-15-9-5-4-6-10-15;1-14-8-10(16)17-7-5-3-2-4-6-9(15)13-11(14)12/h2-6,9-10H,7-8,11-14H2,1H3,(H,20,21,23,25);2-8H2,1H3,(H2,12,13,15)/b3-2+;/i2*1D3
InChIKeyIRRCQPSULWVYNW-FPGSIHDJSA-N
MW620.74 g/mol
LogP2.49
Rot. Bonds4

About benzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione

benzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione (PubChem CID 165004061) has the molecular formula C30H42N6O8 and a molecular weight of 620.74 g/mol. Its IUPAC name is benzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione.

Molecular Properties

Compound Namebenzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione
PubChem CID165004061
Molecular FormulaC30H42N6O8
Molecular Weight620.74 g/mol
Exact Mass620.34
IUPAC Namebenzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione
SMILES[2H]C([2H])([2H])N1CC(=O)OCC/C=C/CCC(=O)NC1=NC(=O)OCc1ccccc1.[H]/N=C1\NC(=O)CCCCCCOC(=O)CN1C([2H])([2H])[2H]
InChIInChI=1S/C19H23N3O5.C11H19N3O3/c1-22-13-17(24)26-12-8-3-2-7-11-16(23)20-18(22)21-19(25)27-14-15-9-5-4-6-10-15;1-14-8-10(16)17-7-5-3-2-4-6-9(15)13-11(14)12/h2-6,9-10H,7-8,11-14H2,1H3,(H,20,21,23,25);2-8H2,1H3,(H2,12,13,15)/b3-2+;/i2*1D3
InChIKeyIRRCQPSULWVYNW-FPGSIHDJSA-N
XLogP2.49
TPSA179.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.74
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
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
benzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate
CID 155760058
benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate
CID 155760079
benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate
CID 155759987
tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate
CID 155759956
5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione
CID 142602224
5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione
CID 155163387
5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione
CID 155759984
17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione
CID 155760101
tert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate
CID 156632454
benzyl N-[(18E)-7,12-dioxo-9-(trideuteriomethyl)-6-oxa-9,11-diazaspiro[4.16]henicos-18-en-10-ylidene]carbamate;benzyl N-[methylsulfanyl-(oct-7-enoylamino)methylidene]carbamate;4-bromobut-1-ene;1-but-3-enylcyclopentan-1-ol;(1-but-3-enylcyclopentyl) 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate;(1-but-3-enylcyclopentyl) 2-[(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)-(trideuteriomethyl)amino]acetate;(1-but-3-enylcyclopentyl) 2-(trideuteriomethylamino)acetate;cyclopentanone;formic acid;10-imino-9-(trideuteriomethyl)-6-oxa-9,11-diazaspiro[4.16]henicosane-7,12-dione;methane;2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetic acid;oxolane;tungsten
CID 165023701

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione?
The IUPAC name of benzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione (CID 165004061) is benzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione.
What is the SMILES notation for benzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione?
The canonical SMILES for benzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione is [2H]C([2H])([2H])N1CC(=O)OCC/C=C/CCC(=O)NC1=NC(=O)OCc1ccccc1.[H]/N=C1\NC(=O)CCCCCCOC(=O)CN1C([2H])([2H])[2H].
What is the InChIKey of benzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione?
The InChIKey is IRRCQPSULWVYNW-FPGSIHDJSA-N. The full InChI is InChI=1S/C19H23N3O5.C11H19N3O3/c1-22-13-17(24)26-12-8-3-2-7-11-16(23)20-18(22)21-19(25)27-14-15-9-5-4-6-10-15;1-14-8-10(16)17-7-5-3-2-4-6-9(15)13-11(14)12/h2-6,9-10H,7-8,11-14H2,1H3,(H,20,21,23,25);2-8H2,1H3,(H2,12,13,15)/b3-2+;/i2*1D3.
What are the key properties of benzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione?
benzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione has a molecular weight of 620.74 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione is sourced from PubChem (CID 165004061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).