2,2,2-trifluoro-1-[5-(8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)-1-propylindol-3-yl]ethanone

C20H16F3N5O2 — CID 121441093

IUPAC2,2,2-trifluoro-1-[5-(8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)-1-propylindol-3-yl]ethanone
SMILESCCCn1cc(C(=O)C(F)(F)F)c2cc(N3CCOc4ncnc5c4C3=N5)ccc21
InChIInChI=1S/C20H16F3N5O2/c1-2-5-27-9-13(16(29)20(21,22)23)12-8-11(3-4-14(12)27)28-6-7-30-19-15-17(24-10-25-19)26-18(15)28/h3-4,8-10H,2,5-7H2,1H3
InChIKeyHVVHTNPKHXGFQQ-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.88
Rot. Bonds4

About 2,2,2-trifluoro-1-[5-(8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)-1-propylindol-3-yl]ethanone

2,2,2-trifluoro-1-[5-(8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)-1-propylindol-3-yl]ethanone (PubChem CID 121441093) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-(8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)-1-propylindol-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-(8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)-1-propylindol-3-yl]ethanone
PubChem CID121441093
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Name2,2,2-trifluoro-1-[5-(8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)-1-propylindol-3-yl]ethanone
SMILESCCCn1cc(C(=O)C(F)(F)F)c2cc(N3CCOc4ncnc5c4C3=N5)ccc21
InChIInChI=1S/C20H16F3N5O2/c1-2-5-27-9-13(16(29)20(21,22)23)12-8-11(3-4-14(12)27)28-6-7-30-19-15-17(24-10-25-19)26-18(15)28/h3-4,8-10H,2,5-7H2,1H3
InChIKeyHVVHTNPKHXGFQQ-UHFFFAOYSA-N
XLogP3.88
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoro-1-[5-(8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)-1-propylindol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-(8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)-1-propylindol-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-(8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)-1-propylindol-3-yl]ethanone (CID 121441093) is 2,2,2-trifluoro-1-[5-(8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)-1-propylindol-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-(8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)-1-propylindol-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-(8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)-1-propylindol-3-yl]ethanone is CCCn1cc(C(=O)C(F)(F)F)c2cc(N3CCOc4ncnc5c4C3=N5)ccc21.
What is the InChIKey of 2,2,2-trifluoro-1-[5-(8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)-1-propylindol-3-yl]ethanone?
The InChIKey is HVVHTNPKHXGFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c1-2-5-27-9-13(16(29)20(21,22)23)12-8-11(3-4-14(12)27)28-6-7-30-19-15-17(24-10-25-19)26-18(15)28/h3-4,8-10H,2,5-7H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[5-(8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)-1-propylindol-3-yl]ethanone?
2,2,2-trifluoro-1-[5-(8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)-1-propylindol-3-yl]ethanone has a molecular weight of 415.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-(8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)-1-propylindol-3-yl]ethanone is sourced from PubChem (CID 121441093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).