methyl (1R,8S,9S,13S)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-9-carboxylate

C26H23NO3 — CID 11315472

IUPACmethyl (1R,8S,9S,13S)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-9-carboxylate
SMILESCOC(=O)[C@]12CNC[C@H]1[C@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H23NO3/c1-29-23(28)24-17-27-16-22(24)25(18-10-4-2-5-11-18)20-14-8-9-15-21(20)26(24,30-25)19-12-6-3-7-13-19/h2-15,22,27H,16-17H2,1H3/t22-,24+,25-,26+/m1/s1
InChIKeyRDNHLKXKUDLBJT-DSYNPFFXSA-N
MW397.47 g/mol
LogP3.60
Rot. Bonds3

About methyl (1R,8S,9S,13S)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-9-carboxylate

methyl (1R,8S,9S,13S)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-9-carboxylate (PubChem CID 11315472) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is methyl (1R,8S,9S,13S)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,8S,9S,13S)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-9-carboxylate
PubChem CID11315472
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Namemethyl (1R,8S,9S,13S)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-9-carboxylate
SMILESCOC(=O)[C@]12CNC[C@H]1[C@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H23NO3/c1-29-23(28)24-17-27-16-22(24)25(18-10-4-2-5-11-18)20-14-8-9-15-21(20)26(24,30-25)19-12-6-3-7-13-19/h2-15,22,27H,16-17H2,1H3/t22-,24+,25-,26+/m1/s1
InChIKeyRDNHLKXKUDLBJT-DSYNPFFXSA-N
XLogP3.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,8S,9S,13S)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-9-carboxylate with MolForge

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Related Compounds

methyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
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CID 13466258
1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone
CID 11824737
methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate
CID 86592479
methyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate
CID 11145694
methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
CID 139890131
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CID 134966090
methyl 2-benzoyloxirane-2-carboxylate
CID 14685242
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
methyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
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CID 167251855

Frequently Asked Questions

What is the IUPAC name of methyl (1R,8S,9S,13S)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-9-carboxylate?
The IUPAC name of methyl (1R,8S,9S,13S)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-9-carboxylate (CID 11315472) is methyl (1R,8S,9S,13S)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-9-carboxylate.
What is the SMILES notation for methyl (1R,8S,9S,13S)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-9-carboxylate?
The canonical SMILES for methyl (1R,8S,9S,13S)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-9-carboxylate is COC(=O)[C@]12CNC[C@H]1[C@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21.
What is the InChIKey of methyl (1R,8S,9S,13S)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-9-carboxylate?
The InChIKey is RDNHLKXKUDLBJT-DSYNPFFXSA-N. The full InChI is InChI=1S/C26H23NO3/c1-29-23(28)24-17-27-16-22(24)25(18-10-4-2-5-11-18)20-14-8-9-15-21(20)26(24,30-25)19-12-6-3-7-13-19/h2-15,22,27H,16-17H2,1H3/t22-,24+,25-,26+/m1/s1.
What are the key properties of methyl (1R,8S,9S,13S)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-9-carboxylate?
methyl (1R,8S,9S,13S)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-9-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,8S,9S,13S)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 11315472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).