2-[(8R,17E)-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol

C26H32FN7O3 — CID 170448514

IUPAC2-[(8R,17E)-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol
SMILESCCOc1nn(CCO)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@H](C)CN(CC)C2
InChIInChI=1S/C26H32FN7O3/c1-5-33-14-16(3)37-26-20(13-28-32(26)4)18-11-19-22(29-30-23(19)12-21(18)27)8-7-17-24(15-33)34(9-10-35)31-25(17)36-6-2/h7-8,11-13,16,35H,5-6,9-10,14-15H2,1-4H3,(H,29,30)/b8-7+/t16-/m1/s1
InChIKeyIBXQIGVIDVRZBQ-KXPUMZMLSA-N
MW509.59 g/mol
LogP3.46
Rot. Bonds5

About 2-[(8R,17E)-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol

2-[(8R,17E)-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol (PubChem CID 170448514) has the molecular formula C26H32FN7O3 and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-[(8R,17E)-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol.

Molecular Properties

Compound Name2-[(8R,17E)-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol
PubChem CID170448514
Molecular FormulaC26H32FN7O3
Molecular Weight509.59 g/mol
Exact Mass509.26
IUPAC Name2-[(8R,17E)-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol
SMILESCCOc1nn(CCO)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@H](C)CN(CC)C2
InChIInChI=1S/C26H32FN7O3/c1-5-33-14-16(3)37-26-20(13-28-32(26)4)18-11-19-22(29-30-23(19)12-21(18)27)8-7-17-24(15-33)34(9-10-35)31-25(17)36-6-2/h7-8,11-13,16,35H,5-6,9-10,14-15H2,1-4H3,(H,29,30)/b8-7+/t16-/m1/s1
InChIKeyIBXQIGVIDVRZBQ-KXPUMZMLSA-N
XLogP3.46
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(8R,17E)-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R,17E)-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol?
The IUPAC name of 2-[(8R,17E)-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol (CID 170448514) is 2-[(8R,17E)-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol.
What is the SMILES notation for 2-[(8R,17E)-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol?
The canonical SMILES for 2-[(8R,17E)-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol is CCOc1nn(CCO)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@H](C)CN(CC)C2.
What is the InChIKey of 2-[(8R,17E)-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol?
The InChIKey is IBXQIGVIDVRZBQ-KXPUMZMLSA-N. The full InChI is InChI=1S/C26H32FN7O3/c1-5-33-14-16(3)37-26-20(13-28-32(26)4)18-11-19-22(29-30-23(19)12-21(18)27)8-7-17-24(15-33)34(9-10-35)31-25(17)36-6-2/h7-8,11-13,16,35H,5-6,9-10,14-15H2,1-4H3,(H,29,30)/b8-7+/t16-/m1/s1.
What are the key properties of 2-[(8R,17E)-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol?
2-[(8R,17E)-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol has a molecular weight of 509.59 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,17E)-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol is sourced from PubChem (CID 170448514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).