ethyl (1S,12S,16R)-8-oxo-3-(trifluoromethyl)-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylate

C19H20F3NO3 — CID 11405940

IUPACethyl (1S,12S,16R)-8-oxo-3-(trifluoromethyl)-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@H]3c4c(cccc4C(F)(F)F)C(=O)N(CC1)[C@H]32
InChIInChI=1S/C19H20F3NO3/c1-2-26-17(25)18-8-4-6-11-14-12(5-3-7-13(14)19(20,21)22)16(24)23(10-9-18)15(11)18/h3,5,7,11,15H,2,4,6,8-10H2,1H3/t11-,15+,18-/m0/s1
InChIKeyXMIBHTUILYHELU-POHZPAGDSA-N
MW367.37 g/mol
LogP3.75
Rot. Bonds2

About ethyl (1S,12S,16R)-8-oxo-3-(trifluoromethyl)-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylate

ethyl (1S,12S,16R)-8-oxo-3-(trifluoromethyl)-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylate (PubChem CID 11405940) has the molecular formula C19H20F3NO3 and a molecular weight of 367.37 g/mol. Its IUPAC name is ethyl (1S,12S,16R)-8-oxo-3-(trifluoromethyl)-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylate.

Molecular Properties

Compound Nameethyl (1S,12S,16R)-8-oxo-3-(trifluoromethyl)-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylate
PubChem CID11405940
Molecular FormulaC19H20F3NO3
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Nameethyl (1S,12S,16R)-8-oxo-3-(trifluoromethyl)-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@H]3c4c(cccc4C(F)(F)F)C(=O)N(CC1)[C@H]32
InChIInChI=1S/C19H20F3NO3/c1-2-26-17(25)18-8-4-6-11-14-12(5-3-7-13(14)19(20,21)22)16(24)23(10-9-18)15(11)18/h3,5,7,11,15H,2,4,6,8-10H2,1H3/t11-,15+,18-/m0/s1
InChIKeyXMIBHTUILYHELU-POHZPAGDSA-N
XLogP3.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,12S,16R)-8-oxo-3-(trifluoromethyl)-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylate with MolForge

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Related Compounds

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CID 57678949
(1R*,2R*,3R*)-Ethyl-2-(1-oxo-2-(2,2,2-trifluoroethyl)isoindolin-5-yl)-3-phenylcyclopropanecarboxylate
CID 68356153
ethyl 2-[2-(cyclopropylmethyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl]acetate
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(2-cyclopropylmethyl-3-oxo-6-trifluoromethyl-2,3-dihydro-1H-isoindol-1-yl)acetic acid ethyl ester
CID 69058875
Ethyl (7-fluoro-2-isobutyl-3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetate
CID 69713989
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CID 71104614
(2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
CID 71222176
ethyl 4-[[(1'R,2S)-1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]-(oxan-4-yl)amino]butanoate
CID 71222194
(2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide
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ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-3-phenylcyclopropane-1-carboxylate
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CID 86591365

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,12S,16R)-8-oxo-3-(trifluoromethyl)-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylate?
The IUPAC name of ethyl (1S,12S,16R)-8-oxo-3-(trifluoromethyl)-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylate (CID 11405940) is ethyl (1S,12S,16R)-8-oxo-3-(trifluoromethyl)-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylate.
What is the SMILES notation for ethyl (1S,12S,16R)-8-oxo-3-(trifluoromethyl)-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylate?
The canonical SMILES for ethyl (1S,12S,16R)-8-oxo-3-(trifluoromethyl)-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylate is CCOC(=O)[C@@]12CCC[C@H]3c4c(cccc4C(F)(F)F)C(=O)N(CC1)[C@H]32.
What is the InChIKey of ethyl (1S,12S,16R)-8-oxo-3-(trifluoromethyl)-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylate?
The InChIKey is XMIBHTUILYHELU-POHZPAGDSA-N. The full InChI is InChI=1S/C19H20F3NO3/c1-2-26-17(25)18-8-4-6-11-14-12(5-3-7-13(14)19(20,21)22)16(24)23(10-9-18)15(11)18/h3,5,7,11,15H,2,4,6,8-10H2,1H3/t11-,15+,18-/m0/s1.
What are the key properties of ethyl (1S,12S,16R)-8-oxo-3-(trifluoromethyl)-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylate?
ethyl (1S,12S,16R)-8-oxo-3-(trifluoromethyl)-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylate has a molecular weight of 367.37 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,12S,16R)-8-oxo-3-(trifluoromethyl)-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-12-carboxylate is sourced from PubChem (CID 11405940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).