(3R,15E)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,15,21(26),22,24-octaen-28-one

C35H44F2N4O3S — CID 169313591

IUPAC(3R,15E)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,15,21(26),22,24-octaen-28-one
SMILESC[C@H]1Nc2nc(=O)n(c3ccc(C4CCS(=O)(=O)CC4)cc23)CCC/C=C/CN2CCC(CC2(C)C)C(F)(F)c2cccc1c2
InChIInChI=1S/C35H44F2N4O3S/c1-24-26-9-8-10-28(21-26)35(36,37)29-13-18-40(34(2,3)23-29)16-6-4-5-7-17-41-31-12-11-27(25-14-19-45(43,44)20-15-25)22-30(31)32(38-24)39-33(41)42/h4,6,8-12,21-22,24-25,29H,5,7,13-20,23H2,1-3H3,(H,38,39,42)/b6-4+/t24-,29?/m1/s1
InChIKeyMLGRLHYWCSFYFP-WNYXDFOJSA-N
MW638.83 g/mol
LogP6.79
Rot. Bonds1

About (3R,15E)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,15,21(26),22,24-octaen-28-one

(3R,15E)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,15,21(26),22,24-octaen-28-one (PubChem CID 169313591) has the molecular formula C35H44F2N4O3S and a molecular weight of 638.83 g/mol. Its IUPAC name is (3R,15E)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,15,21(26),22,24-octaen-28-one.

Molecular Properties

Compound Name(3R,15E)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,15,21(26),22,24-octaen-28-one
PubChem CID169313591
Molecular FormulaC35H44F2N4O3S
Molecular Weight638.83 g/mol
Exact Mass638.31
IUPAC Name(3R,15E)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,15,21(26),22,24-octaen-28-one
SMILESC[C@H]1Nc2nc(=O)n(c3ccc(C4CCS(=O)(=O)CC4)cc23)CCC/C=C/CN2CCC(CC2(C)C)C(F)(F)c2cccc1c2
InChIInChI=1S/C35H44F2N4O3S/c1-24-26-9-8-10-28(21-26)35(36,37)29-13-18-40(34(2,3)23-29)16-6-4-5-7-17-41-31-12-11-27(25-14-19-45(43,44)20-15-25)22-30(31)32(38-24)39-33(41)42/h4,6,8-12,21-22,24-25,29H,5,7,13-20,23H2,1-3H3,(H,38,39,42)/b6-4+/t24-,29?/m1/s1
InChIKeyMLGRLHYWCSFYFP-WNYXDFOJSA-N
XLogP6.79
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.83
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,15E)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,15,21(26),22,24-octaen-28-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,15E)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,15,21(26),22,24-octaen-28-one?
The IUPAC name of (3R,15E)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,15,21(26),22,24-octaen-28-one (CID 169313591) is (3R,15E)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,15,21(26),22,24-octaen-28-one.
What is the SMILES notation for (3R,15E)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,15,21(26),22,24-octaen-28-one?
The canonical SMILES for (3R,15E)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,15,21(26),22,24-octaen-28-one is C[C@H]1Nc2nc(=O)n(c3ccc(C4CCS(=O)(=O)CC4)cc23)CCC/C=C/CN2CCC(CC2(C)C)C(F)(F)c2cccc1c2.
What is the InChIKey of (3R,15E)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,15,21(26),22,24-octaen-28-one?
The InChIKey is MLGRLHYWCSFYFP-WNYXDFOJSA-N. The full InChI is InChI=1S/C35H44F2N4O3S/c1-24-26-9-8-10-28(21-26)35(36,37)29-13-18-40(34(2,3)23-29)16-6-4-5-7-17-41-31-12-11-27(25-14-19-45(43,44)20-15-25)22-30(31)32(38-24)39-33(41)42/h4,6,8-12,21-22,24-25,29H,5,7,13-20,23H2,1-3H3,(H,38,39,42)/b6-4+/t24-,29?/m1/s1.
What are the key properties of (3R,15E)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,15,21(26),22,24-octaen-28-one?
(3R,15E)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,15,21(26),22,24-octaen-28-one has a molecular weight of 638.83 g/mol, XLogP of 6.79, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,15E)-24-(1,1-dioxothian-4-yl)-9,9-difluoro-3,12,12-trimethyl-2,13,20,27-tetrazapentacyclo[18.6.2.210,13.14,8.021,26]hentriaconta-1(27),4(31),5,7,15,21(26),22,24-octaen-28-one is sourced from PubChem (CID 169313591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).