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

C27H34FN7O3 — CID 170447921

IUPAC2-[(8S,17E)-10-ethyl-24-fluoro-5,8-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol
SMILESCCN1Cc2c(c(OC(C)C)nn2CCO)/C=C/c2n[nH]c3cc(F)c(cc23)-c2cnn(C)c2O[C@@H](C)C1
InChIInChI=1S/C27H34FN7O3/c1-6-34-14-17(4)38-27-21(13-29-33(27)5)19-11-20-23(30-31-24(20)12-22(19)28)8-7-18-25(15-34)35(9-10-36)32-26(18)37-16(2)3/h7-8,11-13,16-17,36H,6,9-10,14-15H2,1-5H3,(H,30,31)/b8-7+/t17-/m0/s1
InChIKeyWZVFOWBHRJFQSY-OZSKJFCKSA-N
MW523.61 g/mol
LogP3.85
Rot. Bonds5

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

2-[(8S,17E)-10-ethyl-24-fluoro-5,8-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol (PubChem CID 170447921) has the molecular formula C27H34FN7O3 and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[(8S,17E)-10-ethyl-24-fluoro-5,8-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol.

Molecular Properties

Compound Name2-[(8S,17E)-10-ethyl-24-fluoro-5,8-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol
PubChem CID170447921
Molecular FormulaC27H34FN7O3
Molecular Weight523.61 g/mol
Exact Mass523.27
IUPAC Name2-[(8S,17E)-10-ethyl-24-fluoro-5,8-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol
SMILESCCN1Cc2c(c(OC(C)C)nn2CCO)/C=C/c2n[nH]c3cc(F)c(cc23)-c2cnn(C)c2O[C@@H](C)C1
InChIInChI=1S/C27H34FN7O3/c1-6-34-14-17(4)38-27-21(13-29-33(27)5)19-11-20-23(30-31-24(20)12-22(19)28)8-7-18-25(15-34)35(9-10-36)32-26(18)37-16(2)3/h7-8,11-13,16-17,36H,6,9-10,14-15H2,1-5H3,(H,30,31)/b8-7+/t17-/m0/s1
InChIKeyWZVFOWBHRJFQSY-OZSKJFCKSA-N
XLogP3.85
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(8S,17E)-10-ethyl-24-fluoro-5,8-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(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)-10-ethyl-24-fluoro-5,8-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol?
The IUPAC name of 2-[(8S,17E)-10-ethyl-24-fluoro-5,8-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol (CID 170447921) is 2-[(8S,17E)-10-ethyl-24-fluoro-5,8-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol.
What is the SMILES notation for 2-[(8S,17E)-10-ethyl-24-fluoro-5,8-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol?
The canonical SMILES for 2-[(8S,17E)-10-ethyl-24-fluoro-5,8-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol is CCN1Cc2c(c(OC(C)C)nn2CCO)/C=C/c2n[nH]c3cc(F)c(cc23)-c2cnn(C)c2O[C@@H](C)C1.
What is the InChIKey of 2-[(8S,17E)-10-ethyl-24-fluoro-5,8-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol?
The InChIKey is WZVFOWBHRJFQSY-OZSKJFCKSA-N. The full InChI is InChI=1S/C27H34FN7O3/c1-6-34-14-17(4)38-27-21(13-29-33(27)5)19-11-20-23(30-31-24(20)12-22(19)28)8-7-18-25(15-34)35(9-10-36)32-26(18)37-16(2)3/h7-8,11-13,16-17,36H,6,9-10,14-15H2,1-5H3,(H,30,31)/b8-7+/t17-/m0/s1.
What are the key properties of 2-[(8S,17E)-10-ethyl-24-fluoro-5,8-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol?
2-[(8S,17E)-10-ethyl-24-fluoro-5,8-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol has a molecular weight of 523.61 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,17E)-10-ethyl-24-fluoro-5,8-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(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethanol is sourced from PubChem (CID 170447921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).