2,2,2-trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone

C21H24F3N5O2 — CID 118421263

IUPAC2,2,2-trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone
SMILESO=C(N1CC2(CC2)COC1c1ccnc(CN2CCCn3ccnc3C2)c1)C(F)(F)F
InChIInChI=1S/C21H24F3N5O2/c22-21(23,24)19(30)29-13-20(3-4-20)14-31-18(29)15-2-5-25-16(10-15)11-27-7-1-8-28-9-6-26-17(28)12-27/h2,5-6,9-10,18H,1,3-4,7-8,11-14H2
InChIKeyXLRKWUGVGYXRNY-UHFFFAOYSA-N
MW435.45 g/mol
LogP2.88
Rot. Bonds3

About 2,2,2-trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone

2,2,2-trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone (PubChem CID 118421263) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone
PubChem CID118421263
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name2,2,2-trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone
SMILESO=C(N1CC2(CC2)COC1c1ccnc(CN2CCCn3ccnc3C2)c1)C(F)(F)F
InChIInChI=1S/C21H24F3N5O2/c22-21(23,24)19(30)29-13-20(3-4-20)14-31-18(29)15-2-5-25-16(10-15)11-27-7-1-8-28-9-6-26-17(28)12-27/h2,5-6,9-10,18H,1,3-4,7-8,11-14H2
InChIKeyXLRKWUGVGYXRNY-UHFFFAOYSA-N
XLogP2.88
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone (CID 118421263) is 2,2,2-trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone is O=C(N1CC2(CC2)COC1c1ccnc(CN2CCCn3ccnc3C2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone?
The InChIKey is XLRKWUGVGYXRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c22-21(23,24)19(30)29-13-20(3-4-20)14-31-18(29)15-2-5-25-16(10-15)11-27-7-1-8-28-9-6-26-17(28)12-27/h2,5-6,9-10,18H,1,3-4,7-8,11-14H2.
What are the key properties of 2,2,2-trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone?
2,2,2-trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone has a molecular weight of 435.45 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[6-[2-(5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-ylmethyl)-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone is sourced from PubChem (CID 118421263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).