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

C19H28F3N3O4 — CID 155836449

IUPAC6-(cyclopropylmethoxymethyl)-8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cn2c(n1)CN(C1CCOCC1)CC(COCC1CC1)C2
InChIInChI=1S/C17H27N3O2.C2HF3O2/c1-2-14(1)12-22-13-15-9-19-6-5-18-17(19)11-20(10-15)16-3-7-21-8-4-16;3-2(4,5)1(6)7/h5-6,14-16H,1-4,7-13H2;(H,6,7)
InChIKeySQTTXOUYTJXMJI-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.55
Rot. Bonds5

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

6-(cyclopropylmethoxymethyl)-8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155836449) has the molecular formula C19H28F3N3O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 6-(cyclopropylmethoxymethyl)-8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(cyclopropylmethoxymethyl)-8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155836449
Molecular FormulaC19H28F3N3O4
Molecular Weight419.44 g/mol
Exact Mass419.20
IUPAC Name6-(cyclopropylmethoxymethyl)-8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cn2c(n1)CN(C1CCOCC1)CC(COCC1CC1)C2
InChIInChI=1S/C17H27N3O2.C2HF3O2/c1-2-14(1)12-22-13-15-9-19-6-5-18-17(19)11-20(10-15)16-3-7-21-8-4-16;3-2(4,5)1(6)7/h5-6,14-16H,1-4,7-13H2;(H,6,7)
InChIKeySQTTXOUYTJXMJI-UHFFFAOYSA-N
XLogP2.55
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(Cyclopropylmethyl)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745156
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
4-[[8-(Cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 118746953
8-(Cyclopropylmethyl)-6-[(4-methylpiperazin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 118747222
6-(Methoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155828531
4-[[8-(Oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155831236
N-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155844219
8-(Oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155844906
6-(Methoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155848811
6-(Cyclopropylmethoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155851226
N-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155851433
6-[(4-Methylpiperazin-1-yl)methyl]-8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 155852823

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxymethyl)-8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(cyclopropylmethoxymethyl)-8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155836449) is 6-(cyclopropylmethoxymethyl)-8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(cyclopropylmethoxymethyl)-8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(cyclopropylmethoxymethyl)-8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cn2c(n1)CN(C1CCOCC1)CC(COCC1CC1)C2.
What is the InChIKey of 6-(cyclopropylmethoxymethyl)-8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is SQTTXOUYTJXMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.C2HF3O2/c1-2-14(1)12-22-13-15-9-19-6-5-18-17(19)11-20(10-15)16-3-7-21-8-4-16;3-2(4,5)1(6)7/h5-6,14-16H,1-4,7-13H2;(H,6,7).
What are the key properties of 6-(cyclopropylmethoxymethyl)-8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
6-(cyclopropylmethoxymethyl)-8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 419.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxymethyl)-8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).