10,14-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile

C22H19F3N8O — CID 166633407

IUPAC10,14-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile
SMILESCN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIInChI=1S/C22H19F3N8O/c1-31-11-16-19(17(7-26)32(2)29-16)12-6-13-14(9-28-21(13)27-8-12)15-10-33(5-3-4-18(31)34)30-20(15)22(23,24)25/h6,8-10H,3-5,11H2,1-2H3,(H,27,28)
InChIKeyCZWJLLBPWLUINU-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.47
Rot. Bonds

About 10,14-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile

10,14-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile (PubChem CID 166633407) has the molecular formula C22H19F3N8O and a molecular weight of 468.44 g/mol. Its IUPAC name is 10,14-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile.

Molecular Properties

Compound Name10,14-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile
PubChem CID166633407
Molecular FormulaC22H19F3N8O
Molecular Weight468.44 g/mol
Exact Mass468.16
IUPAC Name10,14-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile
SMILESCN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIInChI=1S/C22H19F3N8O/c1-31-11-16-19(17(7-26)32(2)29-16)12-6-13-14(9-28-21(13)27-8-12)15-10-33(5-3-4-18(31)34)30-20(15)22(23,24)25/h6,8-10H,3-5,11H2,1-2H3,(H,27,28)
InChIKeyCZWJLLBPWLUINU-UHFFFAOYSA-N
XLogP3.47
TPSA108.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10,14-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,14-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile?
The IUPAC name of 10,14-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile (CID 166633407) is 10,14-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile.
What is the SMILES notation for 10,14-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile?
The canonical SMILES for 10,14-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile is CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O.
What is the InChIKey of 10,14-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile?
The InChIKey is CZWJLLBPWLUINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N8O/c1-31-11-16-19(17(7-26)32(2)29-16)12-6-13-14(9-28-21(13)27-8-12)15-10-33(5-3-4-18(31)34)30-20(15)22(23,24)25/h6,8-10H,3-5,11H2,1-2H3,(H,27,28).
What are the key properties of 10,14-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile?
10,14-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile has a molecular weight of 468.44 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,14-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile is sourced from PubChem (CID 166633407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).