(8R,19E)-17-ethoxy-26-fluoro-5,15-dimethyl-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaene

C25H28FN7O2 — CID 170617663

IUPAC(8R,19E)-17-ethoxy-26-fluoro-5,15-dimethyl-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaene
SMILESCCOc1nn(C)c2c1/C=C\c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H]1CCCN(C2)C1
InChIInChI=1S/C25H28FN7O2/c1-4-34-24-16-7-8-21-18-10-17(20(26)11-22(18)29-28-21)19-12-27-32(3)25(19)35-15-6-5-9-33(13-15)14-23(16)31(2)30-24/h7-8,10-12,15H,4-6,9,13-14H2,1-3H3,(H,28,29)/b8-7-/t15-/m1/s1
InChIKeyIJRYMAQUMUQLDY-ZPIQOJFGSA-N
MW477.54 g/mol
LogP3.76
Rot. Bonds2

About (8R,19E)-17-ethoxy-26-fluoro-5,15-dimethyl-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaene

(8R,19E)-17-ethoxy-26-fluoro-5,15-dimethyl-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaene (PubChem CID 170617663) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is (8R,19E)-17-ethoxy-26-fluoro-5,15-dimethyl-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaene.

Molecular Properties

Compound Name(8R,19E)-17-ethoxy-26-fluoro-5,15-dimethyl-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaene
PubChem CID170617663
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC Name(8R,19E)-17-ethoxy-26-fluoro-5,15-dimethyl-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaene
SMILESCCOc1nn(C)c2c1/C=C\c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H]1CCCN(C2)C1
InChIInChI=1S/C25H28FN7O2/c1-4-34-24-16-7-8-21-18-10-17(20(26)11-22(18)29-28-21)19-12-27-32(3)25(19)35-15-6-5-9-33(13-15)14-23(16)31(2)30-24/h7-8,10-12,15H,4-6,9,13-14H2,1-3H3,(H,28,29)/b8-7-/t15-/m1/s1
InChIKeyIJRYMAQUMUQLDY-ZPIQOJFGSA-N
XLogP3.76
TPSA86.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8R,19E)-17-ethoxy-26-fluoro-5,15-dimethyl-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,19E)-17-ethoxy-26-fluoro-5,15-dimethyl-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaene?
The IUPAC name of (8R,19E)-17-ethoxy-26-fluoro-5,15-dimethyl-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaene (CID 170617663) is (8R,19E)-17-ethoxy-26-fluoro-5,15-dimethyl-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaene.
What is the SMILES notation for (8R,19E)-17-ethoxy-26-fluoro-5,15-dimethyl-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaene?
The canonical SMILES for (8R,19E)-17-ethoxy-26-fluoro-5,15-dimethyl-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaene is CCOc1nn(C)c2c1/C=C\c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H]1CCCN(C2)C1.
What is the InChIKey of (8R,19E)-17-ethoxy-26-fluoro-5,15-dimethyl-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaene?
The InChIKey is IJRYMAQUMUQLDY-ZPIQOJFGSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-4-34-24-16-7-8-21-18-10-17(20(26)11-22(18)29-28-21)19-12-27-32(3)25(19)35-15-6-5-9-33(13-15)14-23(16)31(2)30-24/h7-8,10-12,15H,4-6,9,13-14H2,1-3H3,(H,28,29)/b8-7-/t15-/m1/s1.
What are the key properties of (8R,19E)-17-ethoxy-26-fluoro-5,15-dimethyl-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaene?
(8R,19E)-17-ethoxy-26-fluoro-5,15-dimethyl-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaene has a molecular weight of 477.54 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,19E)-17-ethoxy-26-fluoro-5,15-dimethyl-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaene is sourced from PubChem (CID 170617663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).