methyl (3S,7R)-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylate

C21H22N2O6 — CID 56651997

IUPACmethyl (3S,7R)-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylate
SMILESCOC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1[C@H](C)CCO[C@H]1C2
InChIInChI=1S/C21H22N2O6/c1-13-8-9-28-16-11-22-10-15(21(26)27-2)18(24)19(17(22)20(25)23(13)16)29-12-14-6-4-3-5-7-14/h3-7,10,13,16H,8-9,11-12H2,1-2H3/t13-,16+/m1/s1
InChIKeyQZYFFVRJZHFFNN-CJNGLKHVSA-N
MW398.42 g/mol
LogP1.80
Rot. Bonds4

About methyl (3S,7R)-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylate

methyl (3S,7R)-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylate (PubChem CID 56651997) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl (3S,7R)-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylate.

Molecular Properties

Compound Namemethyl (3S,7R)-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylate
PubChem CID56651997
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namemethyl (3S,7R)-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylate
SMILESCOC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1[C@H](C)CCO[C@H]1C2
InChIInChI=1S/C21H22N2O6/c1-13-8-9-28-16-11-22-10-15(21(26)27-2)18(24)19(17(22)20(25)23(13)16)29-12-14-6-4-3-5-7-14/h3-7,10,13,16H,8-9,11-12H2,1-2H3/t13-,16+/m1/s1
InChIKeyQZYFFVRJZHFFNN-CJNGLKHVSA-N
XLogP1.80
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (3S,7R)-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,7R)-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylate?
The IUPAC name of methyl (3S,7R)-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylate (CID 56651997) is methyl (3S,7R)-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylate.
What is the SMILES notation for methyl (3S,7R)-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylate?
The canonical SMILES for methyl (3S,7R)-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylate is COC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1[C@H](C)CCO[C@H]1C2.
What is the InChIKey of methyl (3S,7R)-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylate?
The InChIKey is QZYFFVRJZHFFNN-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-13-8-9-28-16-11-22-10-15(21(26)27-2)18(24)19(17(22)20(25)23(13)16)29-12-14-6-4-3-5-7-14/h3-7,10,13,16H,8-9,11-12H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of methyl (3S,7R)-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylate?
methyl (3S,7R)-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,7R)-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylate is sourced from PubChem (CID 56651997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).