[(3R)-7-(cyclopropylcarbamoyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

C17H20N4O8 — CID 155420065

IUPAC[(3R)-7-(cyclopropylcarbamoyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N[C@@H]1COCC(C(=O)NC3CC3)N1C2=O
InChIInChI=1S/C17H20N4O8/c1-26-17(25)29-8-28-14-11(22)4-5-20-13(14)16(24)21-10(6-27-7-12(21)19-20)15(23)18-9-2-3-9/h4-5,9-10,12,19H,2-3,6-8H2,1H3,(H,18,23)/t10?,12-/m0/s1
InChIKeyZMOZAUJTZDVQOF-KFJBMODSSA-N
MW408.37 g/mol
LogP-1.03
Rot. Bonds5

About [(3R)-7-(cyclopropylcarbamoyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

[(3R)-7-(cyclopropylcarbamoyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (PubChem CID 155420065) has the molecular formula C17H20N4O8 and a molecular weight of 408.37 g/mol. Its IUPAC name is [(3R)-7-(cyclopropylcarbamoyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[(3R)-7-(cyclopropylcarbamoyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
PubChem CID155420065
Molecular FormulaC17H20N4O8
Molecular Weight408.37 g/mol
Exact Mass408.13
IUPAC Name[(3R)-7-(cyclopropylcarbamoyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N[C@@H]1COCC(C(=O)NC3CC3)N1C2=O
InChIInChI=1S/C17H20N4O8/c1-26-17(25)29-8-28-14-11(22)4-5-20-13(14)16(24)21-10(6-27-7-12(21)19-20)15(23)18-9-2-3-9/h4-5,9-10,12,19H,2-3,6-8H2,1H3,(H,18,23)/t10?,12-/m0/s1
InChIKeyZMOZAUJTZDVQOF-KFJBMODSSA-N
XLogP-1.03
TPSA137.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3R)-5-cyclopropyloxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
CID 155420064
11-methoxy-7-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 146181307
[3-(3-fluoro-1-bicyclo[2.2.0]hexanyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate
CID 155419960
methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate
CID 145333604
(3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 175675069
(3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide
CID 166970144
[9,12-dioxo-2-(3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
CID 147339500
4-[2-(3-aminopyrazol-1-yl)acetyl]-N-cyclopropylmorpholine-3-carboxamide
CID 83099535
[(3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
CID 138482195
[(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
CID 155104858
[(3R)-9,12-dioxo-2-[(2S)-8-thiatricyclo[11.3.1.13,7]octadeca-1(16),3(18),4,6,13(17),14-hexaen-2-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
CID 138482154
[(3R)-2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
CID 162711302

Frequently Asked Questions

What is the IUPAC name of [(3R)-7-(cyclopropylcarbamoyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The IUPAC name of [(3R)-7-(cyclopropylcarbamoyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (CID 155420065) is [(3R)-7-(cyclopropylcarbamoyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.
What is the SMILES notation for [(3R)-7-(cyclopropylcarbamoyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The canonical SMILES for [(3R)-7-(cyclopropylcarbamoyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N[C@@H]1COCC(C(=O)NC3CC3)N1C2=O.
What is the InChIKey of [(3R)-7-(cyclopropylcarbamoyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The InChIKey is ZMOZAUJTZDVQOF-KFJBMODSSA-N. The full InChI is InChI=1S/C17H20N4O8/c1-26-17(25)29-8-28-14-11(22)4-5-20-13(14)16(24)21-10(6-27-7-12(21)19-20)15(23)18-9-2-3-9/h4-5,9-10,12,19H,2-3,6-8H2,1H3,(H,18,23)/t10?,12-/m0/s1.
What are the key properties of [(3R)-7-(cyclopropylcarbamoyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
[(3R)-7-(cyclopropylcarbamoyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate has a molecular weight of 408.37 g/mol, XLogP of -1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-7-(cyclopropylcarbamoyl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 155420065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).