[(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

C26H25N3O7 — CID 155470275

IUPAC[(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
SMILESCOC(=O)OCOc1c2n(ccc1=O)N(C(c1ccccc1)c1ccccc1)[C@@H]1COCCN1C2=O
InChIInChI=1S/C26H25N3O7/c1-33-26(32)36-17-35-24-20(30)12-13-28-23(24)25(31)27-14-15-34-16-21(27)29(28)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,21-22H,14-17H2,1H3/t21-/m1/s1
InChIKeyZIASFOZGADZMNF-OAQYLSRUSA-N
MW491.50 g/mol
LogP2.51
Rot. Bonds6

About [(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

[(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 (PubChem CID 155470275) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155470275
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Name[(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
SMILESCOC(=O)OCOc1c2n(ccc1=O)N(C(c1ccccc1)c1ccccc1)[C@@H]1COCCN1C2=O
InChIInChI=1S/C26H25N3O7/c1-33-26(32)36-17-35-24-20(30)12-13-28-23(24)25(31)27-14-15-34-16-21(27)29(28)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,21-22H,14-17H2,1H3/t21-/m1/s1
InChIKeyZIASFOZGADZMNF-OAQYLSRUSA-N
XLogP2.51
TPSA99.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(=O)OCOc1c2n(ccc1=O)N(C(c1ccccc1)c1ccccc1)[C@@H]1COCCN1C2=O.
What is the InChIKey of [(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?
The InChIKey is ZIASFOZGADZMNF-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-33-26(32)36-17-35-24-20(30)12-13-28-23(24)25(31)27-14-15-34-16-21(27)29(28)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,21-22H,14-17H2,1H3/t21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 491.50 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155470275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).