15-(azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid

C18H18F3N5O4 — CID 90284657

IUPAC15-(azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid
SMILESCC1C(=O)NN=C2COc3cc4ccn(C5CNC5)c4cc3N21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17N5O2.C2HF3O2/c1-9-16(22)19-18-15-8-23-14-4-10-2-3-20(11-6-17-7-11)12(10)5-13(14)21(9)15;3-2(4,5)1(6)7/h2-5,9,11,17H,6-8H2,1H3,(H,19,22);(H,6,7)
InChIKeyZNFSKHXBBQXZIO-UHFFFAOYSA-N
MW425.37 g/mol
LogP1.45
Rot. Bonds1

About 15-(azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid

15-(azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid (PubChem CID 90284657) has the molecular formula C18H18F3N5O4 and a molecular weight of 425.37 g/mol. Its IUPAC name is 15-(azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name15-(azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid
PubChem CID90284657
Molecular FormulaC18H18F3N5O4
Molecular Weight425.37 g/mol
Exact Mass425.13
IUPAC Name15-(azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid
SMILESCC1C(=O)NN=C2COc3cc4ccn(C5CNC5)c4cc3N21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17N5O2.C2HF3O2/c1-9-16(22)19-18-15-8-23-14-4-10-2-3-20(11-6-17-7-11)12(10)5-13(14)21(9)15;3-2(4,5)1(6)7/h2-5,9,11,17H,6-8H2,1H3,(H,19,22);(H,6,7)
InChIKeyZNFSKHXBBQXZIO-UHFFFAOYSA-N
XLogP1.45
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 15-(azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15-(azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 15-(azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid (CID 90284657) is 15-(azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 15-(azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 15-(azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid is CC1C(=O)NN=C2COc3cc4ccn(C5CNC5)c4cc3N21.O=C(O)C(F)(F)F.
What is the InChIKey of 15-(azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZNFSKHXBBQXZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2.C2HF3O2/c1-9-16(22)19-18-15-8-23-14-4-10-2-3-20(11-6-17-7-11)12(10)5-13(14)21(9)15;3-2(4,5)1(6)7/h2-5,9,11,17H,6-8H2,1H3,(H,19,22);(H,6,7).
What are the key properties of 15-(azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid?
15-(azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 425.37 g/mol, XLogP of 1.45, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90284657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).