(13R)-17-fluoro-13-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene

C17H19FN4O3 — CID 165127091

IUPAC(13R)-17-fluoro-13-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene
SMILESC[C@@H]1COCCOCCn2cc(cn2)-c2n[nH]c3c(F)cc(cc23)O1
InChIInChI=1S/C17H19FN4O3/c1-11-10-24-5-4-23-3-2-22-9-12(8-19-22)16-14-6-13(25-11)7-15(18)17(14)21-20-16/h6-9,11H,2-5,10H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyXQYJQMBODVGRFX-LLVKDONJSA-N
MW346.36 g/mol
LogP2.38
Rot. Bonds

About (13R)-17-fluoro-13-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene

(13R)-17-fluoro-13-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene (PubChem CID 165127091) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is (13R)-17-fluoro-13-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene.

Molecular Properties

Compound Name(13R)-17-fluoro-13-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene
PubChem CID165127091
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name(13R)-17-fluoro-13-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene
SMILESC[C@@H]1COCCOCCn2cc(cn2)-c2n[nH]c3c(F)cc(cc23)O1
InChIInChI=1S/C17H19FN4O3/c1-11-10-24-5-4-23-3-2-22-9-12(8-19-22)16-14-6-13(25-11)7-15(18)17(14)21-20-16/h6-9,11H,2-5,10H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyXQYJQMBODVGRFX-LLVKDONJSA-N
XLogP2.38
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (13R)-17-fluoro-13-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R)-17-fluoro-13-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene?
The IUPAC name of (13R)-17-fluoro-13-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene (CID 165127091) is (13R)-17-fluoro-13-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene.
What is the SMILES notation for (13R)-17-fluoro-13-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene?
The canonical SMILES for (13R)-17-fluoro-13-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene is C[C@@H]1COCCOCCn2cc(cn2)-c2n[nH]c3c(F)cc(cc23)O1.
What is the InChIKey of (13R)-17-fluoro-13-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene?
The InChIKey is XQYJQMBODVGRFX-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-11-10-24-5-4-23-3-2-22-9-12(8-19-22)16-14-6-13(25-11)7-15(18)17(14)21-20-16/h6-9,11H,2-5,10H2,1H3,(H,20,21)/t11-/m1/s1.
What are the key properties of (13R)-17-fluoro-13-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene?
(13R)-17-fluoro-13-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene has a molecular weight of 346.36 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-17-fluoro-13-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene is sourced from PubChem (CID 165127091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).