methyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate

C20H22N2O4 — CID 164884504

IUPACmethyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate
SMILESCOC(=O)CC[C@H]1C(=O)N2C(OC[C@@H]2Cc2ccccc2)c2cccn21
InChIInChI=1S/C20H22N2O4/c1-25-18(23)10-9-16-19(24)22-15(12-14-6-3-2-4-7-14)13-26-20(22)17-8-5-11-21(16)17/h2-8,11,15-16,20H,9-10,12-13H2,1H3/t15-,16-,20?/m0/s1
InChIKeyVOWMOJPVBVYRID-GLBCWIETSA-N
MW354.41 g/mol
LogP2.46
Rot. Bonds5

About methyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate

methyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate (PubChem CID 164884504) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate
PubChem CID164884504
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate
SMILESCOC(=O)CC[C@H]1C(=O)N2C(OC[C@@H]2Cc2ccccc2)c2cccn21
InChIInChI=1S/C20H22N2O4/c1-25-18(23)10-9-16-19(24)22-15(12-14-6-3-2-4-7-14)13-26-20(22)17-8-5-11-21(16)17/h2-8,11,15-16,20H,9-10,12-13H2,1H3/t15-,16-,20?/m0/s1
InChIKeyVOWMOJPVBVYRID-GLBCWIETSA-N
XLogP2.46
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate?
The IUPAC name of methyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate (CID 164884504) is methyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate.
What is the SMILES notation for methyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate?
The canonical SMILES for methyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate is COC(=O)CC[C@H]1C(=O)N2C(OC[C@@H]2Cc2ccccc2)c2cccn21.
What is the InChIKey of methyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate?
The InChIKey is VOWMOJPVBVYRID-GLBCWIETSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-25-18(23)10-9-16-19(24)22-15(12-14-6-3-2-4-7-14)13-26-20(22)17-8-5-11-21(16)17/h2-8,11,15-16,20H,9-10,12-13H2,1H3/t15-,16-,20?/m0/s1.
What are the key properties of methyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate?
methyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate has a molecular weight of 354.41 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5S,8S)-5-benzyl-7-oxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),10-dien-8-yl]propanoate is sourced from PubChem (CID 164884504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).