2-[(17E)-9-(fluoromethyl)-5,10-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol

C26H32FN7O3 — CID 170447994

IUPAC2-[(17E)-9-(fluoromethyl)-5,10-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol
SMILESCC(C)Oc1nn(CCO)c2c1/C=C/c1[nH]nc3ccc(cc13)-c1cnn(C)c1OCC(CF)N(C)C2
InChIInChI=1S/C26H32FN7O3/c1-16(2)37-25-19-6-8-23-20-11-17(5-7-22(20)29-30-23)21-13-28-33(4)26(21)36-15-18(12-27)32(3)14-24(19)34(31-25)9-10-35/h5-8,11,13,16,18,35H,9-10,12,14-15H2,1-4H3,(H,29,30)/b8-6+
InChIKeyVRTRRNIIVCEVBA-SOFGYWHQSA-N
MW509.59 g/mol
LogP3.27
Rot. Bonds5

About 2-[(17E)-9-(fluoromethyl)-5,10-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol

2-[(17E)-9-(fluoromethyl)-5,10-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol (PubChem CID 170447994) has the molecular formula C26H32FN7O3 and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-[(17E)-9-(fluoromethyl)-5,10-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol.

Molecular Properties

Compound Name2-[(17E)-9-(fluoromethyl)-5,10-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol
PubChem CID170447994
Molecular FormulaC26H32FN7O3
Molecular Weight509.59 g/mol
Exact Mass509.26
IUPAC Name2-[(17E)-9-(fluoromethyl)-5,10-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol
SMILESCC(C)Oc1nn(CCO)c2c1/C=C/c1[nH]nc3ccc(cc13)-c1cnn(C)c1OCC(CF)N(C)C2
InChIInChI=1S/C26H32FN7O3/c1-16(2)37-25-19-6-8-23-20-11-17(5-7-22(20)29-30-23)21-13-28-33(4)26(21)36-15-18(12-27)32(3)14-24(19)34(31-25)9-10-35/h5-8,11,13,16,18,35H,9-10,12,14-15H2,1-4H3,(H,29,30)/b8-6+
InChIKeyVRTRRNIIVCEVBA-SOFGYWHQSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(17E)-9-(fluoromethyl)-5,10-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(17E)-9-(fluoromethyl)-5,10-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol?
The IUPAC name of 2-[(17E)-9-(fluoromethyl)-5,10-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol (CID 170447994) is 2-[(17E)-9-(fluoromethyl)-5,10-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol.
What is the SMILES notation for 2-[(17E)-9-(fluoromethyl)-5,10-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol?
The canonical SMILES for 2-[(17E)-9-(fluoromethyl)-5,10-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol is CC(C)Oc1nn(CCO)c2c1/C=C/c1[nH]nc3ccc(cc13)-c1cnn(C)c1OCC(CF)N(C)C2.
What is the InChIKey of 2-[(17E)-9-(fluoromethyl)-5,10-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol?
The InChIKey is VRTRRNIIVCEVBA-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H32FN7O3/c1-16(2)37-25-19-6-8-23-20-11-17(5-7-22(20)29-30-23)21-13-28-33(4)26(21)36-15-18(12-27)32(3)14-24(19)34(31-25)9-10-35/h5-8,11,13,16,18,35H,9-10,12,14-15H2,1-4H3,(H,29,30)/b8-6+.
What are the key properties of 2-[(17E)-9-(fluoromethyl)-5,10-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol?
2-[(17E)-9-(fluoromethyl)-5,10-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol has a molecular weight of 509.59 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(17E)-9-(fluoromethyl)-5,10-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol is sourced from PubChem (CID 170447994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).