(13R)-17-fluoro-13-methyl-19-(oxan-2-yl)-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

C22H27FN4O4 — CID 170698472

IUPAC(13R)-17-fluoro-13-methyl-19-(oxan-2-yl)-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)-c2nn(C3CCCCO3)c3c(F)cc(cc23)O1
InChIInChI=1S/C22H27FN4O4/c1-15-14-29-9-8-28-7-5-26-13-16(12-24-26)21-18-10-17(31-15)11-19(23)22(18)27(25-21)20-4-2-3-6-30-20/h10-13,15,20H,2-9,14H2,1H3/t15-,20?/m1/s1
InChIKeyKXQALUTVKCALSJ-IWPPFLRJSA-N
MW430.48 g/mol
LogP3.55
Rot. Bonds1

About (13R)-17-fluoro-13-methyl-19-(oxan-2-yl)-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-19-(oxan-2-yl)-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 170698472) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is (13R)-17-fluoro-13-methyl-19-(oxan-2-yl)-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-19-(oxan-2-yl)-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 CID170698472
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Name(13R)-17-fluoro-13-methyl-19-(oxan-2-yl)-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)-c2nn(C3CCCCO3)c3c(F)cc(cc23)O1
InChIInChI=1S/C22H27FN4O4/c1-15-14-29-9-8-28-7-5-26-13-16(12-24-26)21-18-10-17(31-15)11-19(23)22(18)27(25-21)20-4-2-3-6-30-20/h10-13,15,20H,2-9,14H2,1H3/t15-,20?/m1/s1
InChIKeyKXQALUTVKCALSJ-IWPPFLRJSA-N
XLogP3.55
TPSA72.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (13R)-17-fluoro-13-methyl-19-(oxan-2-yl)-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-19-(oxan-2-yl)-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-19-(oxan-2-yl)-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 170698472) is (13R)-17-fluoro-13-methyl-19-(oxan-2-yl)-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-19-(oxan-2-yl)-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-19-(oxan-2-yl)-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)-c2nn(C3CCCCO3)c3c(F)cc(cc23)O1.
What is the InChIKey of (13R)-17-fluoro-13-methyl-19-(oxan-2-yl)-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 KXQALUTVKCALSJ-IWPPFLRJSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-15-14-29-9-8-28-7-5-26-13-16(12-24-26)21-18-10-17(31-15)11-19(23)22(18)27(25-21)20-4-2-3-6-30-20/h10-13,15,20H,2-9,14H2,1H3/t15-,20?/m1/s1.
What are the key properties of (13R)-17-fluoro-13-methyl-19-(oxan-2-yl)-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-19-(oxan-2-yl)-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 430.48 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-17-fluoro-13-methyl-19-(oxan-2-yl)-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 170698472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).