8-(oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C21H30F6N4O5 — CID 118746263

IUPAC8-(oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn2c(n1)CN(C1CCOCC1)CC(CN1CCCC1)C2
InChIInChI=1S/C17H28N4O.2C2HF3O2/c1-2-7-19(6-1)11-15-12-20-8-5-18-17(20)14-21(13-15)16-3-9-22-10-4-16;2*3-2(4,5)1(6)7/h5,8,15-16H,1-4,6-7,9-14H2;2*(H,6,7)
InChIKeySEBOGIXOGMXTPT-UHFFFAOYSA-N
MW532.48 g/mol
LogP2.86
Rot. Bonds3

About 8-(oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

8-(oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746263) has the molecular formula C21H30F6N4O5 and a molecular weight of 532.48 g/mol. Its IUPAC name is 8-(oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746263
Molecular FormulaC21H30F6N4O5
Molecular Weight532.48 g/mol
Exact Mass532.21
IUPAC Name8-(oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn2c(n1)CN(C1CCOCC1)CC(CN1CCCC1)C2
InChIInChI=1S/C17H28N4O.2C2HF3O2/c1-2-7-19(6-1)11-15-12-20-8-5-18-17(20)14-21(13-15)16-3-9-22-10-4-16;2*3-2(4,5)1(6)7/h5,8,15-16H,1-4,6-7,9-14H2;2*(H,6,7)
InChIKeySEBOGIXOGMXTPT-UHFFFAOYSA-N
XLogP2.86
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118746263) is 8-(oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn2c(n1)CN(C1CCOCC1)CC(CN1CCCC1)C2.
What is the InChIKey of 8-(oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SEBOGIXOGMXTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.2C2HF3O2/c1-2-7-19(6-1)11-15-12-20-8-5-18-17(20)14-21(13-15)16-3-9-22-10-4-16;2*3-2(4,5)1(6)7/h5,8,15-16H,1-4,6-7,9-14H2;2*(H,6,7).
What are the key properties of 8-(oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
8-(oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.48 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).