2-[(8S,17E)-15-ethoxy-24-fluoro-3,5,8-trimethyl-10-propan-2-yl-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

C28H36FN7O3 — CID 170618635

IUPAC2-[(8S,17E)-15-ethoxy-24-fluoro-3,5,8-trimethyl-10-propan-2-yl-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)-c1c(C)nn(C)c1O[C@@H](C)CN(C(C)C)C2
InChIInChI=1S/C28H36FN7O3/c1-7-38-27-19-8-9-23-21-12-20(22(29)13-24(21)31-30-23)26-18(5)32-34(6)28(26)39-17(4)14-35(16(2)3)15-25(19)36(33-27)10-11-37/h8-9,12-13,16-17,37H,7,10-11,14-15H2,1-6H3,(H,30,31)/b9-8+/t17-/m0/s1
InChIKeyAZFBLLOLRLMVLS-IJDCCNJMSA-N
MW537.64 g/mol
LogP4.16
Rot. Bonds5

About 2-[(8S,17E)-15-ethoxy-24-fluoro-3,5,8-trimethyl-10-propan-2-yl-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-[(8S,17E)-15-ethoxy-24-fluoro-3,5,8-trimethyl-10-propan-2-yl-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 170618635) has the molecular formula C28H36FN7O3 and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-[(8S,17E)-15-ethoxy-24-fluoro-3,5,8-trimethyl-10-propan-2-yl-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-[(8S,17E)-15-ethoxy-24-fluoro-3,5,8-trimethyl-10-propan-2-yl-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 CID170618635
Molecular FormulaC28H36FN7O3
Molecular Weight537.64 g/mol
Exact Mass537.29
IUPAC Name2-[(8S,17E)-15-ethoxy-24-fluoro-3,5,8-trimethyl-10-propan-2-yl-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)-c1c(C)nn(C)c1O[C@@H](C)CN(C(C)C)C2
InChIInChI=1S/C28H36FN7O3/c1-7-38-27-19-8-9-23-21-12-20(22(29)13-24(21)31-30-23)26-18(5)32-34(6)28(26)39-17(4)14-35(16(2)3)15-25(19)36(33-27)10-11-37/h8-9,12-13,16-17,37H,7,10-11,14-15H2,1-6H3,(H,30,31)/b9-8+/t17-/m0/s1
InChIKeyAZFBLLOLRLMVLS-IJDCCNJMSA-N
XLogP4.16
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(8S,17E)-15-ethoxy-24-fluoro-3,5,8-trimethyl-10-propan-2-yl-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-[(8S,17E)-15-ethoxy-24-fluoro-3,5,8-trimethyl-10-propan-2-yl-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-[(8S,17E)-15-ethoxy-24-fluoro-3,5,8-trimethyl-10-propan-2-yl-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 170618635) is 2-[(8S,17E)-15-ethoxy-24-fluoro-3,5,8-trimethyl-10-propan-2-yl-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-[(8S,17E)-15-ethoxy-24-fluoro-3,5,8-trimethyl-10-propan-2-yl-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-[(8S,17E)-15-ethoxy-24-fluoro-3,5,8-trimethyl-10-propan-2-yl-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)-c1c(C)nn(C)c1O[C@@H](C)CN(C(C)C)C2.
What is the InChIKey of 2-[(8S,17E)-15-ethoxy-24-fluoro-3,5,8-trimethyl-10-propan-2-yl-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 AZFBLLOLRLMVLS-IJDCCNJMSA-N. The full InChI is InChI=1S/C28H36FN7O3/c1-7-38-27-19-8-9-23-21-12-20(22(29)13-24(21)31-30-23)26-18(5)32-34(6)28(26)39-17(4)14-35(16(2)3)15-25(19)36(33-27)10-11-37/h8-9,12-13,16-17,37H,7,10-11,14-15H2,1-6H3,(H,30,31)/b9-8+/t17-/m0/s1.
What are the key properties of 2-[(8S,17E)-15-ethoxy-24-fluoro-3,5,8-trimethyl-10-propan-2-yl-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-[(8S,17E)-15-ethoxy-24-fluoro-3,5,8-trimethyl-10-propan-2-yl-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 537.64 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,17E)-15-ethoxy-24-fluoro-3,5,8-trimethyl-10-propan-2-yl-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 170618635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).