ethane;8-ethynyl-7-[(E)-fluoro-[17-methyl-2-oxo-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,9,11,13(26),14-hexaen-8-ylidene]methyl]-17-methyl-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,7,9,11,13(26),14-heptaen-2-one

C69H75F7N2O2 — CID 169156708

IUPACethane;8-ethynyl-7-[(E)-fluoro-[17-methyl-2-oxo-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,9,11,13(26),14-hexaen-8-ylidene]methyl]-17-methyl-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,7,9,11,13(26),14-heptaen-2-one
SMILESC#Cc1c(/C(F)=C2\Cn3c4cc5c(cc4c4cc(C(C)(C)CC(F)(F)F)cc2c43)C2(C)CCC3(CCCCC3C2)C5=O)n2c3cc4c(cc3c3cc(C(C)(C)CC(F)(F)F)cc1c32)C1(C)CCC2(CCCCC2C1)C4=O.CC.CC
InChIInChI=1S/C65H63F7N2O2.2C2H6/c1-8-38-41-21-36(58(2,3)32-64(67,68)69)23-43-40-26-49-46(57(76)63-16-12-10-14-35(63)30-61(49,7)18-20-63)28-51(40)74(54(41)43)55(38)52(66)47-31-73-50-27-45-48(60(6)17-19-62(56(45)75)15-11-9-13-34(62)29-60)25-39(50)42-22-37(24-44(47)53(42)73)59(4,5)33-65(70,71)72;2*1-2/h1,21-28,34-35H,9-20,29-33H2,2-7H3;2*1-2H3/b52-47-;;
InChIKeyLFRMJIOYNNQPKT-UFHLPZHQSA-N
MW1097.36 g/mol
LogP19.77
Rot. Bonds5

About ethane;8-ethynyl-7-[(E)-fluoro-[17-methyl-2-oxo-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,9,11,13(26),14-hexaen-8-ylidene]methyl]-17-methyl-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,7,9,11,13(26),14-heptaen-2-one

ethane;8-ethynyl-7-[(E)-fluoro-[17-methyl-2-oxo-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,9,11,13(26),14-hexaen-8-ylidene]methyl]-17-methyl-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,7,9,11,13(26),14-heptaen-2-one (PubChem CID 169156708) has the molecular formula C69H75F7N2O2 and a molecular weight of 1097.36 g/mol. Its IUPAC name is ethane;8-ethynyl-7-[(E)-fluoro-[17-methyl-2-oxo-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,9,11,13(26),14-hexaen-8-ylidene]methyl]-17-methyl-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,7,9,11,13(26),14-heptaen-2-one.

Molecular Properties

Compound Nameethane;8-ethynyl-7-[(E)-fluoro-[17-methyl-2-oxo-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,9,11,13(26),14-hexaen-8-ylidene]methyl]-17-methyl-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,7,9,11,13(26),14-heptaen-2-one
PubChem CID169156708
Molecular FormulaC69H75F7N2O2
Molecular Weight1097.36 g/mol
Exact Mass1096.57
IUPAC Nameethane;8-ethynyl-7-[(E)-fluoro-[17-methyl-2-oxo-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,9,11,13(26),14-hexaen-8-ylidene]methyl]-17-methyl-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,7,9,11,13(26),14-heptaen-2-one
SMILESC#Cc1c(/C(F)=C2\Cn3c4cc5c(cc4c4cc(C(C)(C)CC(F)(F)F)cc2c43)C2(C)CCC3(CCCCC3C2)C5=O)n2c3cc4c(cc3c3cc(C(C)(C)CC(F)(F)F)cc1c32)C1(C)CCC2(CCCCC2C1)C4=O.CC.CC
InChIInChI=1S/C65H63F7N2O2.2C2H6/c1-8-38-41-21-36(58(2,3)32-64(67,68)69)23-43-40-26-49-46(57(76)63-16-12-10-14-35(63)30-61(49,7)18-20-63)28-51(40)74(54(41)43)55(38)52(66)47-31-73-50-27-45-48(60(6)17-19-62(56(45)75)15-11-9-13-34(62)29-60)25-39(50)42-22-37(24-44(47)53(42)73)59(4,5)33-65(70,71)72;2*1-2/h1,21-28,34-35H,9-20,29-33H2,2-7H3;2*1-2H3/b52-47-;;
InChIKeyLFRMJIOYNNQPKT-UFHLPZHQSA-N
XLogP19.77
TPSA43.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.36
LogP ≤ 519.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;8-ethynyl-7-[(E)-fluoro-[17-methyl-2-oxo-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,9,11,13(26),14-hexaen-8-ylidene]methyl]-17-methyl-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,7,9,11,13(26),14-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;8-ethynyl-7-[(E)-fluoro-[17-methyl-2-oxo-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,9,11,13(26),14-hexaen-8-ylidene]methyl]-17-methyl-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,7,9,11,13(26),14-heptaen-2-one?
The IUPAC name of ethane;8-ethynyl-7-[(E)-fluoro-[17-methyl-2-oxo-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,9,11,13(26),14-hexaen-8-ylidene]methyl]-17-methyl-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,7,9,11,13(26),14-heptaen-2-one (CID 169156708) is ethane;8-ethynyl-7-[(E)-fluoro-[17-methyl-2-oxo-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,9,11,13(26),14-hexaen-8-ylidene]methyl]-17-methyl-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,7,9,11,13(26),14-heptaen-2-one.
What is the SMILES notation for ethane;8-ethynyl-7-[(E)-fluoro-[17-methyl-2-oxo-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,9,11,13(26),14-hexaen-8-ylidene]methyl]-17-methyl-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,7,9,11,13(26),14-heptaen-2-one?
The canonical SMILES for ethane;8-ethynyl-7-[(E)-fluoro-[17-methyl-2-oxo-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,9,11,13(26),14-hexaen-8-ylidene]methyl]-17-methyl-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,7,9,11,13(26),14-heptaen-2-one is C#Cc1c(/C(F)=C2\Cn3c4cc5c(cc4c4cc(C(C)(C)CC(F)(F)F)cc2c43)C2(C)CCC3(CCCCC3C2)C5=O)n2c3cc4c(cc3c3cc(C(C)(C)CC(F)(F)F)cc1c32)C1(C)CCC2(CCCCC2C1)C4=O.CC.CC.
What is the InChIKey of ethane;8-ethynyl-7-[(E)-fluoro-[17-methyl-2-oxo-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,9,11,13(26),14-hexaen-8-ylidene]methyl]-17-methyl-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,7,9,11,13(26),14-heptaen-2-one?
The InChIKey is LFRMJIOYNNQPKT-UFHLPZHQSA-N. The full InChI is InChI=1S/C65H63F7N2O2.2C2H6/c1-8-38-41-21-36(58(2,3)32-64(67,68)69)23-43-40-26-49-46(57(76)63-16-12-10-14-35(63)30-61(49,7)18-20-63)28-51(40)74(54(41)43)55(38)52(66)47-31-73-50-27-45-48(60(6)17-19-62(56(45)75)15-11-9-13-34(62)29-60)25-39(50)42-22-37(24-44(47)53(42)73)59(4,5)33-65(70,71)72;2*1-2/h1,21-28,34-35H,9-20,29-33H2,2-7H3;2*1-2H3/b52-47-;;.
What are the key properties of ethane;8-ethynyl-7-[(E)-fluoro-[17-methyl-2-oxo-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,9,11,13(26),14-hexaen-8-ylidene]methyl]-17-methyl-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,7,9,11,13(26),14-heptaen-2-one?
ethane;8-ethynyl-7-[(E)-fluoro-[17-methyl-2-oxo-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,9,11,13(26),14-hexaen-8-ylidene]methyl]-17-methyl-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,7,9,11,13(26),14-heptaen-2-one has a molecular weight of 1097.36 g/mol, XLogP of 19.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-ethynyl-7-[(E)-fluoro-[17-methyl-2-oxo-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,9,11,13(26),14-hexaen-8-ylidene]methyl]-17-methyl-11-(4,4,4-trifluoro-2-methylbutan-2-yl)-6-azaheptacyclo[15.6.2.16,9.01,19.03,16.05,14.013,26]hexacosa-3(16),4,7,9,11,13(26),14-heptaen-2-one is sourced from PubChem (CID 169156708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).