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

C24H26F2N4O5 — CID 177205245

IUPAC[(5R,12R)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S)-12-(difluoromethoxy)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone
SMILESC[C@H]1OCc2c3c(nc(N)c21)CO[C@@H](C(=O)N1CCC[C@@H]2OCc4nc(OC(F)F)ccc4[C@@H]21)C3
InChIInChI=1S/C24H26F2N4O5/c1-11-20-14(8-32-11)13-7-18(34-10-16(13)29-22(20)27)23(31)30-6-2-3-17-21(30)12-4-5-19(35-24(25)26)28-15(12)9-33-17/h4-5,11,17-18,21,24H,2-3,6-10H2,1H3,(H2,27,29)/t11-,17+,18-,21+/m1/s1
InChIKeyYHEKWPPBLLMJCG-VWDVQCLGSA-N
MW488.49 g/mol
LogP2.96
Rot. Bonds3

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

[(5R,12R)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S)-12-(difluoromethoxy)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone (PubChem CID 177205245) has the molecular formula C24H26F2N4O5 and a molecular weight of 488.49 g/mol. Its IUPAC name is [(5R,12R)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S)-12-(difluoromethoxy)-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-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S)-12-(difluoromethoxy)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone
PubChem CID177205245
Molecular FormulaC24H26F2N4O5
Molecular Weight488.49 g/mol
Exact Mass488.19
IUPAC Name[(5R,12R)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S)-12-(difluoromethoxy)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone
SMILESC[C@H]1OCc2c3c(nc(N)c21)CO[C@@H](C(=O)N1CCC[C@@H]2OCc4nc(OC(F)F)ccc4[C@@H]21)C3
InChIInChI=1S/C24H26F2N4O5/c1-11-20-14(8-32-11)13-7-18(34-10-16(13)29-22(20)27)23(31)30-6-2-3-17-21(30)12-4-5-19(35-24(25)26)28-15(12)9-33-17/h4-5,11,17-18,21,24H,2-3,6-10H2,1H3,(H2,27,29)/t11-,17+,18-,21+/m1/s1
InChIKeyYHEKWPPBLLMJCG-VWDVQCLGSA-N
XLogP2.96
TPSA109.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(5R,12R)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S)-12-(difluoromethoxy)-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-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S)-12-(difluoromethoxy)-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-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S)-12-(difluoromethoxy)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone (CID 177205245) is [(5R,12R)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S)-12-(difluoromethoxy)-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-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S)-12-(difluoromethoxy)-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-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S)-12-(difluoromethoxy)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone is C[C@H]1OCc2c3c(nc(N)c21)CO[C@@H](C(=O)N1CCC[C@@H]2OCc4nc(OC(F)F)ccc4[C@@H]21)C3.
What is the InChIKey of [(5R,12R)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S)-12-(difluoromethoxy)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone?
The InChIKey is YHEKWPPBLLMJCG-VWDVQCLGSA-N. The full InChI is InChI=1S/C24H26F2N4O5/c1-11-20-14(8-32-11)13-7-18(34-10-16(13)29-22(20)27)23(31)30-6-2-3-17-21(30)12-4-5-19(35-24(25)26)28-15(12)9-33-17/h4-5,11,17-18,21,24H,2-3,6-10H2,1H3,(H2,27,29)/t11-,17+,18-,21+/m1/s1.
What are the key properties of [(5R,12R)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S)-12-(difluoromethoxy)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone?
[(5R,12R)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S)-12-(difluoromethoxy)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone has a molecular weight of 488.49 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,12R)-7-amino-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2S,7S)-12-(difluoromethoxy)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-3-yl]methanone is sourced from PubChem (CID 177205245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).