2-[(8R,17E)-8-(difluoromethyl)-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

C26H31F2N7O3 — CID 170448442

IUPAC2-[(8R,17E)-8-(difluoromethyl)-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)c1O[C@@H](C(F)F)CN(C)C2
InChIInChI=1S/C26H31F2N7O3/c1-15(2)37-25-17-6-8-21-18-11-16(5-7-20(18)30-31-21)19-12-29-34(4)26(19)38-23(24(27)28)14-33(3)13-22(17)35(32-25)9-10-36/h5-8,11-12,15,23-24,36H,9-10,13-14H2,1-4H3,(H,30,31)/b8-6+/t23-/m1/s1
InChIKeyQJNBALOJLKIGLK-AVAOGFIGSA-N
MW527.58 g/mol
LogP3.57
Rot. Bonds5

About 2-[(8R,17E)-8-(difluoromethyl)-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-[(8R,17E)-8-(difluoromethyl)-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 170448442) has the molecular formula C26H31F2N7O3 and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-[(8R,17E)-8-(difluoromethyl)-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-[(8R,17E)-8-(difluoromethyl)-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 CID170448442
Molecular FormulaC26H31F2N7O3
Molecular Weight527.58 g/mol
Exact Mass527.25
IUPAC Name2-[(8R,17E)-8-(difluoromethyl)-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)c1O[C@@H](C(F)F)CN(C)C2
InChIInChI=1S/C26H31F2N7O3/c1-15(2)37-25-17-6-8-21-18-11-16(5-7-20(18)30-31-21)19-12-29-34(4)26(19)38-23(24(27)28)14-33(3)13-22(17)35(32-25)9-10-36/h5-8,11-12,15,23-24,36H,9-10,13-14H2,1-4H3,(H,30,31)/b8-6+/t23-/m1/s1
InChIKeyQJNBALOJLKIGLK-AVAOGFIGSA-N
XLogP3.57
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(8R,17E)-8-(difluoromethyl)-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-[(8R,17E)-8-(difluoromethyl)-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-[(8R,17E)-8-(difluoromethyl)-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 170448442) is 2-[(8R,17E)-8-(difluoromethyl)-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-[(8R,17E)-8-(difluoromethyl)-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-[(8R,17E)-8-(difluoromethyl)-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)c1O[C@@H](C(F)F)CN(C)C2.
What is the InChIKey of 2-[(8R,17E)-8-(difluoromethyl)-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 QJNBALOJLKIGLK-AVAOGFIGSA-N. The full InChI is InChI=1S/C26H31F2N7O3/c1-15(2)37-25-17-6-8-21-18-11-16(5-7-20(18)30-31-21)19-12-29-34(4)26(19)38-23(24(27)28)14-33(3)13-22(17)35(32-25)9-10-36/h5-8,11-12,15,23-24,36H,9-10,13-14H2,1-4H3,(H,30,31)/b8-6+/t23-/m1/s1.
What are the key properties of 2-[(8R,17E)-8-(difluoromethyl)-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-[(8R,17E)-8-(difluoromethyl)-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 527.58 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,17E)-8-(difluoromethyl)-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 170448442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).