2-[(8R,17E)-24-fluoro-5,8-dimethyl-10-propan-2-yl-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol

C28H36FN7O3 — CID 170447766

IUPAC2-[(8R,17E)-24-fluoro-5,8-dimethyl-10-propan-2-yl-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol
SMILESCC(C)Oc1nn(CCO)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@H](C)CN(C(C)C)C2
InChIInChI=1S/C28H36FN7O3/c1-16(2)35-14-18(5)39-28-22(13-30-34(28)6)20-11-21-24(31-32-25(21)12-23(20)29)8-7-19-26(15-35)36(9-10-37)33-27(19)38-17(3)4/h7-8,11-13,16-18,37H,9-10,14-15H2,1-6H3,(H,31,32)/b8-7+/t18-/m1/s1
InChIKeyVNLSYTZJTAISAG-LKGOPFMKSA-N
MW537.64 g/mol
LogP4.24
Rot. Bonds5

About 2-[(8R,17E)-24-fluoro-5,8-dimethyl-10-propan-2-yl-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol

2-[(8R,17E)-24-fluoro-5,8-dimethyl-10-propan-2-yl-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol (PubChem CID 170447766) has the molecular formula C28H36FN7O3 and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-[(8R,17E)-24-fluoro-5,8-dimethyl-10-propan-2-yl-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol.

Molecular Properties

Compound Name2-[(8R,17E)-24-fluoro-5,8-dimethyl-10-propan-2-yl-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol
PubChem CID170447766
Molecular FormulaC28H36FN7O3
Molecular Weight537.64 g/mol
Exact Mass537.29
IUPAC Name2-[(8R,17E)-24-fluoro-5,8-dimethyl-10-propan-2-yl-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol
SMILESCC(C)Oc1nn(CCO)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@H](C)CN(C(C)C)C2
InChIInChI=1S/C28H36FN7O3/c1-16(2)35-14-18(5)39-28-22(13-30-34(28)6)20-11-21-24(31-32-25(21)12-23(20)29)8-7-19-26(15-35)36(9-10-37)33-27(19)38-17(3)4/h7-8,11-13,16-18,37H,9-10,14-15H2,1-6H3,(H,31,32)/b8-7+/t18-/m1/s1
InChIKeyVNLSYTZJTAISAG-LKGOPFMKSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(8R,17E)-24-fluoro-5,8-dimethyl-10-propan-2-yl-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(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-[(8R,17E)-24-fluoro-5,8-dimethyl-10-propan-2-yl-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol?
The IUPAC name of 2-[(8R,17E)-24-fluoro-5,8-dimethyl-10-propan-2-yl-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol (CID 170447766) is 2-[(8R,17E)-24-fluoro-5,8-dimethyl-10-propan-2-yl-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol.
What is the SMILES notation for 2-[(8R,17E)-24-fluoro-5,8-dimethyl-10-propan-2-yl-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol?
The canonical SMILES for 2-[(8R,17E)-24-fluoro-5,8-dimethyl-10-propan-2-yl-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol is CC(C)Oc1nn(CCO)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@H](C)CN(C(C)C)C2.
What is the InChIKey of 2-[(8R,17E)-24-fluoro-5,8-dimethyl-10-propan-2-yl-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol?
The InChIKey is VNLSYTZJTAISAG-LKGOPFMKSA-N. The full InChI is InChI=1S/C28H36FN7O3/c1-16(2)35-14-18(5)39-28-22(13-30-34(28)6)20-11-21-24(31-32-25(21)12-23(20)29)8-7-19-26(15-35)36(9-10-37)33-27(19)38-17(3)4/h7-8,11-13,16-18,37H,9-10,14-15H2,1-6H3,(H,31,32)/b8-7+/t18-/m1/s1.
What are the key properties of 2-[(8R,17E)-24-fluoro-5,8-dimethyl-10-propan-2-yl-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol?
2-[(8R,17E)-24-fluoro-5,8-dimethyl-10-propan-2-yl-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(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 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,17E)-24-fluoro-5,8-dimethyl-10-propan-2-yl-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol is sourced from PubChem (CID 170447766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).