6-(cyclopropylmethoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C18H26F3N3O4 — CID 155851226

IUPAC6-(cyclopropylmethoxymethyl)-8-(oxolan-3-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(C1CCOC1)CC(COCC1CC1)C2
InChIInChI=1S/C16H25N3O2.C2HF3O2/c1-2-13(1)10-21-11-14-7-18-5-4-17-16(18)9-19(8-14)15-3-6-20-12-15;3-2(4,5)1(6)7/h4-5,13-15H,1-3,6-12H2;(H,6,7)
InChIKeyKEOSSFWZHFEOPA-UHFFFAOYSA-N
MW405.42 g/mol
LogP2.16
Rot. Bonds5

About 6-(cyclopropylmethoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

6-(cyclopropylmethoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155851226) has the molecular formula C18H26F3N3O4 and a molecular weight of 405.42 g/mol. Its IUPAC name is 6-(cyclopropylmethoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(cyclopropylmethoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155851226
Molecular FormulaC18H26F3N3O4
Molecular Weight405.42 g/mol
Exact Mass405.19
IUPAC Name6-(cyclopropylmethoxymethyl)-8-(oxolan-3-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(C1CCOC1)CC(COCC1CC1)C2
InChIInChI=1S/C16H25N3O2.C2HF3O2/c1-2-13(1)10-21-11-14-7-18-5-4-17-16(18)9-19(8-14)15-3-6-20-12-15;3-2(4,5)1(6)7/h4-5,13-15H,1-3,6-12H2;(H,6,7)
InChIKeyKEOSSFWZHFEOPA-UHFFFAOYSA-N
XLogP2.16
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(cyclopropylmethoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155851226) is 6-(cyclopropylmethoxymethyl)-8-(oxolan-3-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-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(cyclopropylmethoxymethyl)-8-(oxolan-3-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(C1CCOC1)CC(COCC1CC1)C2.
What is the InChIKey of 6-(cyclopropylmethoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is KEOSSFWZHFEOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.C2HF3O2/c1-2-13(1)10-21-11-14-7-18-5-4-17-16(18)9-19(8-14)15-3-6-20-12-15;3-2(4,5)1(6)7/h4-5,13-15H,1-3,6-12H2;(H,6,7).
What are the key properties of 6-(cyclopropylmethoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
6-(cyclopropylmethoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 405.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).