2-[(8R,19E)-26-fluoro-5-methyl-17-propan-2-yloxy-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

C27H32FN7O3 — CID 178184957

IUPAC2-[(8R,19E)-26-fluoro-5-methyl-17-propan-2-yloxy-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
SMILESCC(C)Oc1nn(CCO)c2c1/C=C\c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H]1CCCN(C2)C1
InChIInChI=1S/C27H32FN7O3/c1-16(2)37-26-18-6-7-23-20-11-19(22(28)12-24(20)31-30-23)21-13-29-33(3)27(21)38-17-5-4-8-34(14-17)15-25(18)35(32-26)9-10-36/h6-7,11-13,16-17,36H,4-5,8-10,14-15H2,1-3H3,(H,30,31)/b7-6-/t17-/m1/s1
InChIKeyACJBGCWQMPFYFT-JTGQJZMRSA-N
MW521.60 g/mol
LogP3.61
Rot. Bonds4

About 2-[(8R,19E)-26-fluoro-5-methyl-17-propan-2-yloxy-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)-26-fluoro-5-methyl-17-propan-2-yloxy-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 178184957) has the molecular formula C27H32FN7O3 and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-[(8R,19E)-26-fluoro-5-methyl-17-propan-2-yloxy-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)-26-fluoro-5-methyl-17-propan-2-yloxy-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 CID178184957
Molecular FormulaC27H32FN7O3
Molecular Weight521.60 g/mol
Exact Mass521.26
IUPAC Name2-[(8R,19E)-26-fluoro-5-methyl-17-propan-2-yloxy-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
SMILESCC(C)Oc1nn(CCO)c2c1/C=C\c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H]1CCCN(C2)C1
InChIInChI=1S/C27H32FN7O3/c1-16(2)37-26-18-6-7-23-20-11-19(22(28)12-24(20)31-30-23)21-13-29-33(3)27(21)38-17-5-4-8-34(14-17)15-25(18)35(32-26)9-10-36/h6-7,11-13,16-17,36H,4-5,8-10,14-15H2,1-3H3,(H,30,31)/b7-6-/t17-/m1/s1
InChIKeyACJBGCWQMPFYFT-JTGQJZMRSA-N
XLogP3.61
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(8R,19E)-26-fluoro-5-methyl-17-propan-2-yloxy-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)-26-fluoro-5-methyl-17-propan-2-yloxy-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)-26-fluoro-5-methyl-17-propan-2-yloxy-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 178184957) is 2-[(8R,19E)-26-fluoro-5-methyl-17-propan-2-yloxy-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)-26-fluoro-5-methyl-17-propan-2-yloxy-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)-26-fluoro-5-methyl-17-propan-2-yloxy-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 CC(C)Oc1nn(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)-26-fluoro-5-methyl-17-propan-2-yloxy-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 ACJBGCWQMPFYFT-JTGQJZMRSA-N. The full InChI is InChI=1S/C27H32FN7O3/c1-16(2)37-26-18-6-7-23-20-11-19(22(28)12-24(20)31-30-23)21-13-29-33(3)27(21)38-17-5-4-8-34(14-17)15-25(18)35(32-26)9-10-36/h6-7,11-13,16-17,36H,4-5,8-10,14-15H2,1-3H3,(H,30,31)/b7-6-/t17-/m1/s1.
What are the key properties of 2-[(8R,19E)-26-fluoro-5-methyl-17-propan-2-yloxy-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)-26-fluoro-5-methyl-17-propan-2-yloxy-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 521.60 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,19E)-26-fluoro-5-methyl-17-propan-2-yloxy-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 178184957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).