ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate

C23H28N2O4 — CID 134924965

IUPACethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate
SMILESCCOC(=O)[C@H]1C(C)C2CN(Cc3ccccc3)c3cc(C)oc(=O)c3C2N1C
InChIInChI=1S/C23H28N2O4/c1-5-28-23(27)20-15(3)17-13-25(12-16-9-7-6-8-10-16)18-11-14(2)29-22(26)19(18)21(17)24(20)4/h6-11,15,17,20-21H,5,12-13H2,1-4H3/t15?,17?,20-,21?/m1/s1
InChIKeyLYTOURJZMQWBOD-YMKQNUHNSA-N
MW396.49 g/mol
LogP3.14
Rot. Bonds4

About ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate

ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate (PubChem CID 134924965) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate
PubChem CID134924965
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate
SMILESCCOC(=O)[C@H]1C(C)C2CN(Cc3ccccc3)c3cc(C)oc(=O)c3C2N1C
InChIInChI=1S/C23H28N2O4/c1-5-28-23(27)20-15(3)17-13-25(12-16-9-7-6-8-10-16)18-11-14(2)29-22(26)19(18)21(17)24(20)4/h6-11,15,17,20-21H,5,12-13H2,1-4H3/t15?,17?,20-,21?/m1/s1
InChIKeyLYTOURJZMQWBOD-YMKQNUHNSA-N
XLogP3.14
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate with MolForge

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Related Compounds

ethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate
CID 102013692
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162812263
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CID 155095649
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
ethyl (2R,4R,6R)-3,8-dibenzyl-10,12-dimethyl-11,13-dioxo-3,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-ene-4-carboxylate
CID 10005724
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CID 12064962
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(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326
ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate
CID 132537026
2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
CID 101361732
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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate?
The IUPAC name of ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate (CID 134924965) is ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate.
What is the SMILES notation for ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate?
The canonical SMILES for ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate is CCOC(=O)[C@H]1C(C)C2CN(Cc3ccccc3)c3cc(C)oc(=O)c3C2N1C.
What is the InChIKey of ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate?
The InChIKey is LYTOURJZMQWBOD-YMKQNUHNSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-5-28-23(27)20-15(3)17-13-25(12-16-9-7-6-8-10-16)18-11-14(2)29-22(26)19(18)21(17)24(20)4/h6-11,15,17,20-21H,5,12-13H2,1-4H3/t15?,17?,20-,21?/m1/s1.
What are the key properties of ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate?
ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate is sourced from PubChem (CID 134924965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).