2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-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-nonaen-15-yl]ethanol

C26H30FN7O3 — CID 178184955

IUPAC2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-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-nonaen-15-yl]ethanol
SMILESCCOc1nn(CCO)c2c1/C=C\c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H]1CCCN(C2)C1
InChIInChI=1S/C26H30FN7O3/c1-3-36-25-17-6-7-22-19-11-18(21(27)12-23(19)30-29-22)20-13-28-32(2)26(20)37-16-5-4-8-33(14-16)15-24(17)34(31-25)9-10-35/h6-7,11-13,16,35H,3-5,8-10,14-15H2,1-2H3,(H,29,30)/b7-6-/t16-/m1/s1
InChIKeyANVZWPCXXBLTHW-MWWKQMNYSA-N
MW507.57 g/mol
LogP3.22
Rot. Bonds4

About 2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-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-nonaen-15-yl]ethanol

2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-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-nonaen-15-yl]ethanol (PubChem CID 178184955) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-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-nonaen-15-yl]ethanol.

Molecular Properties

Compound Name2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-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-nonaen-15-yl]ethanol
PubChem CID178184955
Molecular FormulaC26H30FN7O3
Molecular Weight507.57 g/mol
Exact Mass507.24
IUPAC Name2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-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-nonaen-15-yl]ethanol
SMILESCCOc1nn(CCO)c2c1/C=C\c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H]1CCCN(C2)C1
InChIInChI=1S/C26H30FN7O3/c1-3-36-25-17-6-7-22-19-11-18(21(27)12-23(19)30-29-22)20-13-28-32(2)26(20)37-16-5-4-8-33(14-16)15-24(17)34(31-25)9-10-35/h6-7,11-13,16,35H,3-5,8-10,14-15H2,1-2H3,(H,29,30)/b7-6-/t16-/m1/s1
InChIKeyANVZWPCXXBLTHW-MWWKQMNYSA-N
XLogP3.22
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-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-nonaen-15-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-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-nonaen-15-yl]ethanol?
The IUPAC name of 2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-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-nonaen-15-yl]ethanol (CID 178184955) is 2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-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-nonaen-15-yl]ethanol.
What is the SMILES notation for 2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-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-nonaen-15-yl]ethanol?
The canonical SMILES for 2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-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-nonaen-15-yl]ethanol is CCOc1nn(CCO)c2c1/C=C\c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H]1CCCN(C2)C1.
What is the InChIKey of 2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-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-nonaen-15-yl]ethanol?
The InChIKey is ANVZWPCXXBLTHW-MWWKQMNYSA-N. The full InChI is InChI=1S/C26H30FN7O3/c1-3-36-25-17-6-7-22-19-11-18(21(27)12-23(19)30-29-22)20-13-28-32(2)26(20)37-16-5-4-8-33(14-16)15-24(17)34(31-25)9-10-35/h6-7,11-13,16,35H,3-5,8-10,14-15H2,1-2H3,(H,29,30)/b7-6-/t16-/m1/s1.
What are the key properties of 2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-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-nonaen-15-yl]ethanol?
2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-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-nonaen-15-yl]ethanol has a molecular weight of 507.57 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-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-nonaen-15-yl]ethanol is sourced from PubChem (CID 178184955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).