[(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone

C26H29F3N4O4 — CID 177205297

IUPAC[(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone
SMILESC[C@H]1O[C@H]2CCCN(C(=O)[C@@]3(C)Cc4c(nc(N)c5c4CO[C@@H]5C)CO3)[C@H]2c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C26H29F3N4O4/c1-12-20-16(10-35-12)15-9-25(3,36-11-17(15)31-23(20)30)24(34)33-8-4-5-18-22(33)14-6-7-19(26(27,28)29)32-21(14)13(2)37-18/h6-7,12-13,18,22H,4-5,8-11H2,1-3H3,(H2,30,31)/t12-,13-,18+,22+,25-/m1/s1
InChIKeyDFKDSPLQOFQRTQ-WQSDYHAHSA-N
MW518.54 g/mol
LogP4.32
Rot. Bonds1

About [(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone

[(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone (PubChem CID 177205297) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is [(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone.

Molecular Properties

Compound Name[(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone
PubChem CID177205297
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Name[(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone
SMILESC[C@H]1O[C@H]2CCCN(C(=O)[C@@]3(C)Cc4c(nc(N)c5c4CO[C@@H]5C)CO3)[C@H]2c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C26H29F3N4O4/c1-12-20-16(10-35-12)15-9-25(3,36-11-17(15)31-23(20)30)24(34)33-8-4-5-18-22(33)14-6-7-19(26(27,28)29)32-21(14)13(2)37-18/h6-7,12-13,18,22H,4-5,8-11H2,1-3H3,(H2,30,31)/t12-,13-,18+,22+,25-/m1/s1
InChIKeyDFKDSPLQOFQRTQ-WQSDYHAHSA-N
XLogP4.32
TPSA99.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone?
The IUPAC name of [(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone (CID 177205297) is [(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone.
What is the SMILES notation for [(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone?
The canonical SMILES for [(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone is C[C@H]1O[C@H]2CCCN(C(=O)[C@@]3(C)Cc4c(nc(N)c5c4CO[C@@H]5C)CO3)[C@H]2c2ccc(C(F)(F)F)nc21.
What is the InChIKey of [(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone?
The InChIKey is DFKDSPLQOFQRTQ-WQSDYHAHSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-12-20-16(10-35-12)15-9-25(3,36-11-17(15)31-23(20)30)24(34)33-8-4-5-18-22(33)14-6-7-19(26(27,28)29)32-21(14)13(2)37-18/h6-7,12-13,18,22H,4-5,8-11H2,1-3H3,(H2,30,31)/t12-,13-,18+,22+,25-/m1/s1.
What are the key properties of [(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone?
[(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone has a molecular weight of 518.54 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,12R)-7-amino-5,12-dimethyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S,9R)-9-methyl-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone is sourced from PubChem (CID 177205297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).