16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,18,24,28,29-heptazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17(22),18,20,25(29),26-nonaen-11-one

C25H26F3N7O3S — CID 134130812

IUPAC16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,18,24,28,29-heptazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17(22),18,20,25(29),26-nonaen-11-one
SMILESCS(=O)(=O)N1CCCCC(=O)N2CCc3cc(ccc32)Nc2ncc(C(F)(F)F)c(n2)NCc2cccnc21
InChIInChI=1S/C25H26F3N7O3S/c1-39(37,38)35-11-3-2-6-21(36)34-12-9-16-13-18(7-8-20(16)34)32-24-31-15-19(25(26,27)28)22(33-24)30-14-17-5-4-10-29-23(17)35/h4-5,7-8,10,13,15H,2-3,6,9,11-12,14H2,1H3,(H2,30,31,32,33)
InChIKeyFOLRUTAUDNCQAE-UHFFFAOYSA-N
MW561.59 g/mol
LogP4.09
Rot. Bonds1

About 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,18,24,28,29-heptazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17(22),18,20,25(29),26-nonaen-11-one

16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,18,24,28,29-heptazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17(22),18,20,25(29),26-nonaen-11-one (PubChem CID 134130812) has the molecular formula C25H26F3N7O3S and a molecular weight of 561.59 g/mol. Its IUPAC name is 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,18,24,28,29-heptazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17(22),18,20,25(29),26-nonaen-11-one.

Molecular Properties

Compound Name16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,18,24,28,29-heptazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17(22),18,20,25(29),26-nonaen-11-one
PubChem CID134130812
Molecular FormulaC25H26F3N7O3S
Molecular Weight561.59 g/mol
Exact Mass561.18
IUPAC Name16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,18,24,28,29-heptazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17(22),18,20,25(29),26-nonaen-11-one
SMILESCS(=O)(=O)N1CCCCC(=O)N2CCc3cc(ccc32)Nc2ncc(C(F)(F)F)c(n2)NCc2cccnc21
InChIInChI=1S/C25H26F3N7O3S/c1-39(37,38)35-11-3-2-6-21(36)34-12-9-16-13-18(7-8-20(16)34)32-24-31-15-19(25(26,27)28)22(33-24)30-14-17-5-4-10-29-23(17)35/h4-5,7-8,10,13,15H,2-3,6,9,11-12,14H2,1H3,(H2,30,31,32,33)
InChIKeyFOLRUTAUDNCQAE-UHFFFAOYSA-N
XLogP4.09
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,18,24,28,29-heptazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17(22),18,20,25(29),26-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,18,24,28,29-heptazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17(22),18,20,25(29),26-nonaen-11-one?
The IUPAC name of 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,18,24,28,29-heptazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17(22),18,20,25(29),26-nonaen-11-one (CID 134130812) is 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,18,24,28,29-heptazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17(22),18,20,25(29),26-nonaen-11-one.
What is the SMILES notation for 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,18,24,28,29-heptazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17(22),18,20,25(29),26-nonaen-11-one?
The canonical SMILES for 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,18,24,28,29-heptazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17(22),18,20,25(29),26-nonaen-11-one is CS(=O)(=O)N1CCCCC(=O)N2CCc3cc(ccc32)Nc2ncc(C(F)(F)F)c(n2)NCc2cccnc21.
What is the InChIKey of 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,18,24,28,29-heptazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17(22),18,20,25(29),26-nonaen-11-one?
The InChIKey is FOLRUTAUDNCQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O3S/c1-39(37,38)35-11-3-2-6-21(36)34-12-9-16-13-18(7-8-20(16)34)32-24-31-15-19(25(26,27)28)22(33-24)30-14-17-5-4-10-29-23(17)35/h4-5,7-8,10,13,15H,2-3,6,9,11-12,14H2,1H3,(H2,30,31,32,33).
What are the key properties of 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,18,24,28,29-heptazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17(22),18,20,25(29),26-nonaen-11-one?
16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,18,24,28,29-heptazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17(22),18,20,25(29),26-nonaen-11-one has a molecular weight of 561.59 g/mol, XLogP of 4.09, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,18,24,28,29-heptazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17(22),18,20,25(29),26-nonaen-11-one is sourced from PubChem (CID 134130812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).