ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate

C18H22N2O3 — CID 23253368

IUPACethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2CC(C)(C)ON21
InChIInChI=1S/C18H22N2O3/c1-4-22-17(21)14-9-12-11-7-5-6-8-13(11)19-16(12)15-10-18(2,3)23-20(14)15/h5-8,14-15,19H,4,9-10H2,1-3H3/t14-,15+/m0/s1
InChIKeyREYJLCHLVHSPAN-LSDHHAIUSA-N
MW314.39 g/mol
LogP3.11
Rot. Bonds2

About ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate

ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate (PubChem CID 23253368) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate
PubChem CID23253368
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nameethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2CC(C)(C)ON21
InChIInChI=1S/C18H22N2O3/c1-4-22-17(21)14-9-12-11-7-5-6-8-13(11)19-16(12)15-10-18(2,3)23-20(14)15/h5-8,14-15,19H,4,9-10H2,1-3H3/t14-,15+/m0/s1
InChIKeyREYJLCHLVHSPAN-LSDHHAIUSA-N
XLogP3.11
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate?
The IUPAC name of ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate (CID 23253368) is ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate.
What is the SMILES notation for ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate?
The canonical SMILES for ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate is CCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2CC(C)(C)ON21.
What is the InChIKey of ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate?
The InChIKey is REYJLCHLVHSPAN-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-4-22-17(21)14-9-12-11-7-5-6-8-13(11)19-16(12)15-10-18(2,3)23-20(14)15/h5-8,14-15,19H,4,9-10H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate?
ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate is sourced from PubChem (CID 23253368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).