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

C25H30FN7O3 — CID 170617618

IUPAC2-[(8S,17E)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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(C)C2
InChIInChI=1S/C25H30FN7O3/c1-5-35-24-16-6-7-21-18-10-17(20(26)11-22(18)29-28-21)19-12-27-32(4)25(19)36-15(2)13-31(3)14-23(16)33(30-24)8-9-34/h6-7,10-12,15,34H,5,8-9,13-14H2,1-4H3,(H,28,29)/b7-6+/t15-/m0/s1
InChIKeyRNUOEKSOHUDNRR-LFAOLKIESA-N
MW495.56 g/mol
LogP3.07
Rot. Bonds4

About 2-[(8S,17E)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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-5,8,10-trimethyl-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 170617618) has the molecular formula C25H30FN7O3 and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-[(8S,17E)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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-5,8,10-trimethyl-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 CID170617618
Molecular FormulaC25H30FN7O3
Molecular Weight495.56 g/mol
Exact Mass495.24
IUPAC Name2-[(8S,17E)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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(C)C2
InChIInChI=1S/C25H30FN7O3/c1-5-35-24-16-6-7-21-18-10-17(20(26)11-22(18)29-28-21)19-12-27-32(4)25(19)36-15(2)13-31(3)14-23(16)33(30-24)8-9-34/h6-7,10-12,15,34H,5,8-9,13-14H2,1-4H3,(H,28,29)/b7-6+/t15-/m0/s1
InChIKeyRNUOEKSOHUDNRR-LFAOLKIESA-N
XLogP3.07
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(8S,17E)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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-5,8,10-trimethyl-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-5,8,10-trimethyl-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 170617618) is 2-[(8S,17E)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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-5,8,10-trimethyl-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-5,8,10-trimethyl-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(C)C2.
What is the InChIKey of 2-[(8S,17E)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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 RNUOEKSOHUDNRR-LFAOLKIESA-N. The full InChI is InChI=1S/C25H30FN7O3/c1-5-35-24-16-6-7-21-18-10-17(20(26)11-22(18)29-28-21)19-12-27-32(4)25(19)36-15(2)13-31(3)14-23(16)33(30-24)8-9-34/h6-7,10-12,15,34H,5,8-9,13-14H2,1-4H3,(H,28,29)/b7-6+/t15-/m0/s1.
What are the key properties of 2-[(8S,17E)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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-5,8,10-trimethyl-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 495.56 g/mol, XLogP of 3.07, 4 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-5,8,10-trimethyl-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 170617618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).