(8R,17E)-13-butan-2-yl-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-nonaene

C28H36FN7O2 — CID 170617596

IUPAC(8R,17E)-13-butan-2-yl-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-nonaene
SMILESCCOc1nn(C(C)CC)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@H](C)CN(CC)C2
InChIInChI=1S/C28H36FN7O2/c1-7-17(4)36-26-16-35(8-2)15-18(5)38-28-22(14-30-34(28)6)20-12-21-24(31-32-25(21)13-23(20)29)11-10-19(26)27(33-36)37-9-3/h10-14,17-18H,7-9,15-16H2,1-6H3,(H,31,32)/b11-10+/t17?,18-/m1/s1
InChIKeyCWRYGQILPYWRTK-MVLWAOOUSA-N
MW521.64 g/mol
LogP5.44
Rot. Bonds5

About (8R,17E)-13-butan-2-yl-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-nonaene

(8R,17E)-13-butan-2-yl-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-nonaene (PubChem CID 170617596) has the molecular formula C28H36FN7O2 and a molecular weight of 521.64 g/mol. Its IUPAC name is (8R,17E)-13-butan-2-yl-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-nonaene.

Molecular Properties

Compound Name(8R,17E)-13-butan-2-yl-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-nonaene
PubChem CID170617596
Molecular FormulaC28H36FN7O2
Molecular Weight521.64 g/mol
Exact Mass521.29
IUPAC Name(8R,17E)-13-butan-2-yl-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-nonaene
SMILESCCOc1nn(C(C)CC)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@H](C)CN(CC)C2
InChIInChI=1S/C28H36FN7O2/c1-7-17(4)36-26-16-35(8-2)15-18(5)38-28-22(14-30-34(28)6)20-12-21-24(31-32-25(21)13-23(20)29)11-10-19(26)27(33-36)37-9-3/h10-14,17-18H,7-9,15-16H2,1-6H3,(H,31,32)/b11-10+/t17?,18-/m1/s1
InChIKeyCWRYGQILPYWRTK-MVLWAOOUSA-N
XLogP5.44
TPSA86.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8R,17E)-13-butan-2-yl-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-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,17E)-13-butan-2-yl-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-nonaene?
The IUPAC name of (8R,17E)-13-butan-2-yl-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-nonaene (CID 170617596) is (8R,17E)-13-butan-2-yl-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-nonaene.
What is the SMILES notation for (8R,17E)-13-butan-2-yl-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-nonaene?
The canonical SMILES for (8R,17E)-13-butan-2-yl-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-nonaene is CCOc1nn(C(C)CC)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@H](C)CN(CC)C2.
What is the InChIKey of (8R,17E)-13-butan-2-yl-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-nonaene?
The InChIKey is CWRYGQILPYWRTK-MVLWAOOUSA-N. The full InChI is InChI=1S/C28H36FN7O2/c1-7-17(4)36-26-16-35(8-2)15-18(5)38-28-22(14-30-34(28)6)20-12-21-24(31-32-25(21)13-23(20)29)11-10-19(26)27(33-36)37-9-3/h10-14,17-18H,7-9,15-16H2,1-6H3,(H,31,32)/b11-10+/t17?,18-/m1/s1.
What are the key properties of (8R,17E)-13-butan-2-yl-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-nonaene?
(8R,17E)-13-butan-2-yl-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-nonaene has a molecular weight of 521.64 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,17E)-13-butan-2-yl-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-nonaene is sourced from PubChem (CID 170617596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).