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

C25H28F2N4O5 — CID 177205331

IUPAC[(5S,12S)-7-amino-5-ethyl-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2R,7R)-11-(difluoromethoxy)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-3-yl]methanone
SMILESCC[C@]1(C)OCc2c3c(nc(N)c21)CO[C@H](C(=O)N1CCC[C@H]2Oc4nc(OC(F)F)ccc4[C@H]21)C3
InChIInChI=1S/C25H28F2N4O5/c1-3-25(2)19-14(10-34-25)13-9-17(33-11-15(13)29-21(19)28)23(32)31-8-4-5-16-20(31)12-6-7-18(36-24(26)27)30-22(12)35-16/h6-7,16-17,20,24H,3-5,8-11H2,1-2H3,(H2,28,29)/t16-,17+,20-,25+/m1/s1
InChIKeyIWLXTIVGQBCKRL-OQZIJSJASA-N
MW502.52 g/mol
LogP3.38
Rot. Bonds4

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

[(5S,12S)-7-amino-5-ethyl-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2R,7R)-11-(difluoromethoxy)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-3-yl]methanone (PubChem CID 177205331) has the molecular formula C25H28F2N4O5 and a molecular weight of 502.52 g/mol. Its IUPAC name is [(5S,12S)-7-amino-5-ethyl-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2R,7R)-11-(difluoromethoxy)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-3-yl]methanone.

Molecular Properties

Compound Name[(5S,12S)-7-amino-5-ethyl-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2R,7R)-11-(difluoromethoxy)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-3-yl]methanone
PubChem CID177205331
Molecular FormulaC25H28F2N4O5
Molecular Weight502.52 g/mol
Exact Mass502.20
IUPAC Name[(5S,12S)-7-amino-5-ethyl-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2R,7R)-11-(difluoromethoxy)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-3-yl]methanone
SMILESCC[C@]1(C)OCc2c3c(nc(N)c21)CO[C@H](C(=O)N1CCC[C@H]2Oc4nc(OC(F)F)ccc4[C@H]21)C3
InChIInChI=1S/C25H28F2N4O5/c1-3-25(2)19-14(10-34-25)13-9-17(33-11-15(13)29-21(19)28)23(32)31-8-4-5-16-20(31)12-6-7-18(36-24(26)27)30-22(12)35-16/h6-7,16-17,20,24H,3-5,8-11H2,1-2H3,(H2,28,29)/t16-,17+,20-,25+/m1/s1
InChIKeyIWLXTIVGQBCKRL-OQZIJSJASA-N
XLogP3.38
TPSA109.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(5S,12S)-7-amino-5-ethyl-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2R,7R)-11-(difluoromethoxy)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-3-yl]methanone?
The IUPAC name of [(5S,12S)-7-amino-5-ethyl-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2R,7R)-11-(difluoromethoxy)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-3-yl]methanone (CID 177205331) is [(5S,12S)-7-amino-5-ethyl-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2R,7R)-11-(difluoromethoxy)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-3-yl]methanone.
What is the SMILES notation for [(5S,12S)-7-amino-5-ethyl-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2R,7R)-11-(difluoromethoxy)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-3-yl]methanone?
The canonical SMILES for [(5S,12S)-7-amino-5-ethyl-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2R,7R)-11-(difluoromethoxy)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-3-yl]methanone is CC[C@]1(C)OCc2c3c(nc(N)c21)CO[C@H](C(=O)N1CCC[C@H]2Oc4nc(OC(F)F)ccc4[C@H]21)C3.
What is the InChIKey of [(5S,12S)-7-amino-5-ethyl-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2R,7R)-11-(difluoromethoxy)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-3-yl]methanone?
The InChIKey is IWLXTIVGQBCKRL-OQZIJSJASA-N. The full InChI is InChI=1S/C25H28F2N4O5/c1-3-25(2)19-14(10-34-25)13-9-17(33-11-15(13)29-21(19)28)23(32)31-8-4-5-16-20(31)12-6-7-18(36-24(26)27)30-22(12)35-16/h6-7,16-17,20,24H,3-5,8-11H2,1-2H3,(H2,28,29)/t16-,17+,20-,25+/m1/s1.
What are the key properties of [(5S,12S)-7-amino-5-ethyl-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2R,7R)-11-(difluoromethoxy)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-3-yl]methanone?
[(5S,12S)-7-amino-5-ethyl-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2R,7R)-11-(difluoromethoxy)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-3-yl]methanone has a molecular weight of 502.52 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,12S)-7-amino-5-ethyl-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2R,7R)-11-(difluoromethoxy)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-3-yl]methanone is sourced from PubChem (CID 177205331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).