[(2S,3R)-2-benzyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

C21H22N2O7 — CID 172970004

IUPAC[(2S,3R)-2-benzyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)[C@@H](Cc1ccccc1)[C@H]1OCCCN1C2=O
InChIInChI=1S/C21H22N2O7/c1-27-21(26)30-13-29-18-16(24)8-10-22-15(12-14-6-3-2-4-7-14)20-23(9-5-11-28-20)19(25)17(18)22/h2-4,6-8,10,15,20H,5,9,11-13H2,1H3/t15-,20+/m0/s1
InChIKeyNLOSTDRXAXIQQJ-MGPUTAFESA-N
MW414.41 g/mol
LogP1.95
Rot. Bonds5

About [(2S,3R)-2-benzyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

[(2S,3R)-2-benzyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (PubChem CID 172970004) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [(2S,3R)-2-benzyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[(2S,3R)-2-benzyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
PubChem CID172970004
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[(2S,3R)-2-benzyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)[C@@H](Cc1ccccc1)[C@H]1OCCCN1C2=O
InChIInChI=1S/C21H22N2O7/c1-27-21(26)30-13-29-18-16(24)8-10-22-15(12-14-6-3-2-4-7-14)20-23(9-5-11-28-20)19(25)17(18)22/h2-4,6-8,10,15,20H,5,9,11-13H2,1H3/t15-,20+/m0/s1
InChIKeyNLOSTDRXAXIQQJ-MGPUTAFESA-N
XLogP1.95
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-2-benzhydryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
CID 155470275
(4R,12aS)-7-(benzyloxy)-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-d]pyrido[1,2-a]pyrazine-6,8(12H,12aH)-dione
CID 58373219
2-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)-5-methoxy-1-(2-morpholino-2-oxoethyl)pyridin-4(1H)-one
CID 71706246
[(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-morpholin-4-ylethyl carbonate
CID 58373212
[(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-oxopropyl carbonate
CID 58373216
[(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
CID 58373218
[(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-methoxyethyl carbonate
CID 58373220
[(3S,7R)-13-[(2,4-difluorophenyl)methylcarbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] heptadecyl carbonate
CID 172105808
(2S,3S)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 58067099
(2S,3R)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 58067168
(2S,3S)-2-benzyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 58067175
11-Phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 58489016

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-benzyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The IUPAC name of [(2S,3R)-2-benzyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (CID 172970004) is [(2S,3R)-2-benzyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.
What is the SMILES notation for [(2S,3R)-2-benzyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The canonical SMILES for [(2S,3R)-2-benzyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)[C@@H](Cc1ccccc1)[C@H]1OCCCN1C2=O.
What is the InChIKey of [(2S,3R)-2-benzyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The InChIKey is NLOSTDRXAXIQQJ-MGPUTAFESA-N. The full InChI is InChI=1S/C21H22N2O7/c1-27-21(26)30-13-29-18-16(24)8-10-22-15(12-14-6-3-2-4-7-14)20-23(9-5-11-28-20)19(25)17(18)22/h2-4,6-8,10,15,20H,5,9,11-13H2,1H3/t15-,20+/m0/s1.
What are the key properties of [(2S,3R)-2-benzyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
[(2S,3R)-2-benzyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate has a molecular weight of 414.41 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-benzyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 172970004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).