methyl (1R,10R,11R)-8-oxa-13,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-11-carboxylate

C16H15N3O3 — CID 176514876

IUPACmethyl (1R,10R,11R)-8-oxa-13,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-11-carboxylate
SMILESCOC(=O)[C@H]1c2nccnc2N[C@H]2c3ccccc3OC[C@@H]21
InChIInChI=1S/C16H15N3O3/c1-21-16(20)12-10-8-22-11-5-3-2-4-9(11)13(10)19-15-14(12)17-6-7-18-15/h2-7,10,12-13H,8H2,1H3,(H,18,19)/t10-,12-,13+/m1/s1
InChIKeyQQZSSDSJTQFQEQ-RTXFEEFZSA-N
MW297.31 g/mol
LogP1.91
Rot. Bonds1

About methyl (1R,10R,11R)-8-oxa-13,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-11-carboxylate

methyl (1R,10R,11R)-8-oxa-13,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-11-carboxylate (PubChem CID 176514876) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl (1R,10R,11R)-8-oxa-13,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,10R,11R)-8-oxa-13,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-11-carboxylate
PubChem CID176514876
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Namemethyl (1R,10R,11R)-8-oxa-13,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-11-carboxylate
SMILESCOC(=O)[C@H]1c2nccnc2N[C@H]2c3ccccc3OC[C@@H]21
InChIInChI=1S/C16H15N3O3/c1-21-16(20)12-10-8-22-11-5-3-2-4-9(11)13(10)19-15-14(12)17-6-7-18-15/h2-7,10,12-13H,8H2,1H3,(H,18,19)/t10-,12-,13+/m1/s1
InChIKeyQQZSSDSJTQFQEQ-RTXFEEFZSA-N
XLogP1.91
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1R,10R,11R)-8-oxa-13,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,10R,11R)-8-oxa-13,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-11-carboxylate?
The IUPAC name of methyl (1R,10R,11R)-8-oxa-13,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-11-carboxylate (CID 176514876) is methyl (1R,10R,11R)-8-oxa-13,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-11-carboxylate.
What is the SMILES notation for methyl (1R,10R,11R)-8-oxa-13,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-11-carboxylate?
The canonical SMILES for methyl (1R,10R,11R)-8-oxa-13,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-11-carboxylate is COC(=O)[C@H]1c2nccnc2N[C@H]2c3ccccc3OC[C@@H]21.
What is the InChIKey of methyl (1R,10R,11R)-8-oxa-13,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-11-carboxylate?
The InChIKey is QQZSSDSJTQFQEQ-RTXFEEFZSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-21-16(20)12-10-8-22-11-5-3-2-4-9(11)13(10)19-15-14(12)17-6-7-18-15/h2-7,10,12-13H,8H2,1H3,(H,18,19)/t10-,12-,13+/m1/s1.
What are the key properties of methyl (1R,10R,11R)-8-oxa-13,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-11-carboxylate?
methyl (1R,10R,11R)-8-oxa-13,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-11-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,10R,11R)-8-oxa-13,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaene-11-carboxylate is sourced from PubChem (CID 176514876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).