10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid

C18H20F4N4O3 — CID 175710433

IUPAC10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
SMILESCC1C(=O)Nc2cnn(C)c2-c2ccnc(c2)CCCC1F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN4O.C2HF3O2/c1-10-13(17)5-3-4-12-8-11(6-7-18-12)15-14(20-16(10)22)9-19-21(15)2;3-2(4,5)1(6)7/h6-10,13H,3-5H2,1-2H3,(H,20,22);(H,6,7)
InChIKeyHRZHOLOEKIKARV-UHFFFAOYSA-N
MW416.38 g/mol
LogP3.36
Rot. Bonds

About 10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid

10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid (PubChem CID 175710433) has the molecular formula C18H20F4N4O3 and a molecular weight of 416.38 g/mol. Its IUPAC name is 10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
PubChem CID175710433
Molecular FormulaC18H20F4N4O3
Molecular Weight416.38 g/mol
Exact Mass416.15
IUPAC Name10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
SMILESCC1C(=O)Nc2cnn(C)c2-c2ccnc(c2)CCCC1F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN4O.C2HF3O2/c1-10-13(17)5-3-4-12-8-11(6-7-18-12)15-14(20-16(10)22)9-19-21(15)2;3-2(4,5)1(6)7/h6-10,13H,3-5H2,1-2H3,(H,20,22);(H,6,7)
InChIKeyHRZHOLOEKIKARV-UHFFFAOYSA-N
XLogP3.36
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid (CID 175710433) is 10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid is CC1C(=O)Nc2cnn(C)c2-c2ccnc(c2)CCCC1F.O=C(O)C(F)(F)F.
What is the InChIKey of 10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is HRZHOLOEKIKARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O.C2HF3O2/c1-10-13(17)5-3-4-12-8-11(6-7-18-12)15-14(20-16(10)22)9-19-21(15)2;3-2(4,5)1(6)7/h6-10,13H,3-5H2,1-2H3,(H,20,22);(H,6,7).
What are the key properties of 10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid?
10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 416.38 g/mol, XLogP of 3.36, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175710433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).