3-methoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)

C25H16F6N6O5 — CID 87642981

IUPAC3-methoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(C#N)c1-c1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H14N6O.2C2HF3O2/c1-28-16-6-2-4-12(10-22)17(16)21-26-18-13-7-9-23-11-15(13)25-20-14(19(18)27-21)5-3-8-24-20;2*3-2(4,5)1(6)7/h2-9,11H,1H3,(H,24,25)(H,26,27);2*(H,6,7)
InChIKeyGNADQSATTSZPIO-UHFFFAOYSA-N
MW594.43 g/mol
LogP5.40
Rot. Bonds2

About 3-methoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)

3-methoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87642981) has the molecular formula C25H16F6N6O5 and a molecular weight of 594.43 g/mol. Its IUPAC name is 3-methoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-methoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID87642981
Molecular FormulaC25H16F6N6O5
Molecular Weight594.43 g/mol
Exact Mass594.11
IUPAC Name3-methoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(C#N)c1-c1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H14N6O.2C2HF3O2/c1-28-16-6-2-4-12(10-22)17(16)21-26-18-13-7-9-23-11-15(13)25-20-14(19(18)27-21)5-3-8-24-20;2*3-2(4,5)1(6)7/h2-9,11H,1H3,(H,24,25)(H,26,27);2*(H,6,7)
InChIKeyGNADQSATTSZPIO-UHFFFAOYSA-N
XLogP5.40
TPSA174.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.43
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-methoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4,5-dimethoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 87644762
3-fluoro-4-methyl-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 87642434
5-(1-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 87197226
4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)
CID 87191149
3-chloro-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)-5-propan-2-ylsulfanylbenzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 87644685
4-(6-chloro-2-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;tris(2,2,2-trifluoroacetic acid)
CID 160921115
bis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
CID 159944308
4-(3-chloro-4-fluorophenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)
CID 87197262
4-(2-methoxy-3-pyridinyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
CID 66887159
5-(2-cyanoethoxy)-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzene-1,3-dicarbonitrile
CID 67357943
4-(3,5-dichloro-4-pyridinyl)-16-fluoro-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)
CID 87191309
4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
CID 66887264

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-methoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 87642981) is 3-methoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-methoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-methoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid) is COc1cccc(C#N)c1-c1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GNADQSATTSZPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O.2C2HF3O2/c1-28-16-6-2-4-12(10-22)17(16)21-26-18-13-7-9-23-11-15(13)25-20-14(19(18)27-21)5-3-8-24-20;2*3-2(4,5)1(6)7/h2-9,11H,1H3,(H,24,25)(H,26,27);2*(H,6,7).
What are the key properties of 3-methoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)?
3-methoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 594.43 g/mol, XLogP of 5.40, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87642981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).