benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate

C24H33N3O5 — CID 155760079

IUPACbenzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate
SMILES[2H]C([2H])([2H])N1CC(=O)OC(CCC)C/C=C/CCCCC(=O)N/C1=N/C(=O)OCc1ccccc1
InChIInChI=1S/C24H33N3O5/c1-3-12-20-15-10-5-4-6-11-16-21(28)25-23(27(2)17-22(29)32-20)26-24(30)31-18-19-13-8-7-9-14-19/h5,7-10,13-14,20H,3-4,6,11-12,15-18H2,1-2H3,(H,25,26,28,30)/b10-5+/i2D3
InChIKeyCKSFPFZOYZRTTH-SHDKUFAKSA-N
MW446.56 g/mol
LogP3.96
Rot. Bonds5

About benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate

benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate (PubChem CID 155760079) has the molecular formula C24H33N3O5 and a molecular weight of 446.56 g/mol. Its IUPAC name is benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate
PubChem CID155760079
Molecular FormulaC24H33N3O5
Molecular Weight446.56 g/mol
Exact Mass446.26
IUPAC Namebenzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate
SMILES[2H]C([2H])([2H])N1CC(=O)OC(CCC)C/C=C/CCCCC(=O)N/C1=N/C(=O)OCc1ccccc1
InChIInChI=1S/C24H33N3O5/c1-3-12-20-15-10-5-4-6-11-16-21(28)25-23(27(2)17-22(29)32-20)26-24(30)31-18-19-13-8-7-9-14-19/h5,7-10,13-14,20H,3-4,6,11-12,15-18H2,1-2H3,(H,25,26,28,30)/b10-5+/i2D3
InChIKeyCKSFPFZOYZRTTH-SHDKUFAKSA-N
XLogP3.96
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate
CID 155759987
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 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
tert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate
CID 172736870
tert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate
CID 156632454
[(11E)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamic acid
CID 155163426
tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate
CID 155759956
(4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one
CID 101251165
(10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione
CID 177457113
(10Z)-16-propyl-1-oxacyclohexadec-10-en-2-one
CID 165161767

Frequently Asked Questions

What is the IUPAC name of benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate?
The IUPAC name of benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate (CID 155760079) is benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate.
What is the SMILES notation for benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate?
The canonical SMILES for benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate is [2H]C([2H])([2H])N1CC(=O)OC(CCC)C/C=C/CCCCC(=O)N/C1=N/C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate?
The InChIKey is CKSFPFZOYZRTTH-SHDKUFAKSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-3-12-20-15-10-5-4-6-11-16-21(28)25-23(27(2)17-22(29)32-20)26-24(30)31-18-19-13-8-7-9-14-19/h5,7-10,13-14,20H,3-4,6,11-12,15-18H2,1-2H3,(H,25,26,28,30)/b10-5+/i2D3.
What are the key properties of benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate?
benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate has a molecular weight of 446.56 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate is sourced from PubChem (CID 155760079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).