7-(oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C21H30F6N4O5 — CID 118745772

IUPAC7-(oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1nc2n(c1CN1CCCCC1)CCN(C1CCOC1)CC2
InChIInChI=1S/C17H28N4O.2C2HF3O2/c1-2-6-19(7-3-1)13-16-12-18-17-4-8-20(9-10-21(16)17)15-5-11-22-14-15;2*3-2(4,5)1(6)7/h12,15H,1-11,13-14H2;2*(H,6,7)
InChIKeySOZWPIDQWROHFF-UHFFFAOYSA-N
MW532.48 g/mol
LogP2.78
Rot. Bonds3

About 7-(oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

7-(oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745772) has the molecular formula C21H30F6N4O5 and a molecular weight of 532.48 g/mol. Its IUPAC name is 7-(oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745772
Molecular FormulaC21H30F6N4O5
Molecular Weight532.48 g/mol
Exact Mass532.21
IUPAC Name7-(oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1nc2n(c1CN1CCCCC1)CCN(C1CCOC1)CC2
InChIInChI=1S/C17H28N4O.2C2HF3O2/c1-2-6-19(7-3-1)13-16-12-18-17-4-8-20(9-10-21(16)17)15-5-11-22-14-15;2*3-2(4,5)1(6)7/h12,15H,1-11,13-14H2;2*(H,6,7)
InChIKeySOZWPIDQWROHFF-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(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 7-(oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118745772) is 7-(oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1nc2n(c1CN1CCCCC1)CCN(C1CCOC1)CC2.
What is the InChIKey of 7-(oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SOZWPIDQWROHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.2C2HF3O2/c1-2-6-19(7-3-1)13-16-12-18-17-4-8-20(9-10-21(16)17)15-5-11-22-14-15;2*3-2(4,5)1(6)7/h12,15H,1-11,13-14H2;2*(H,6,7).
What are the key properties of 7-(oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
7-(oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.48 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).