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

C19H24F3N3O4 — CID 118745087

IUPAC1-(cyclopropylmethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CN2CCCn3cnc(COCC4CC4)c3C2)co1
InChIInChI=1S/C17H23N3O2.C2HF3O2/c1-5-19(8-15-4-7-21-11-15)9-17-16(18-13-20(17)6-1)12-22-10-14-2-3-14;3-2(4,5)1(6)7/h4,7,11,13-14H,1-3,5-6,8-10,12H2;(H,6,7)
InChIKeyULAASYKANYEMOW-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.44
Rot. Bonds6

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

1-(cyclopropylmethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118745087) has the molecular formula C19H24F3N3O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-(cyclopropylmethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118745087
Molecular FormulaC19H24F3N3O4
Molecular Weight415.41 g/mol
Exact Mass415.17
IUPAC Name1-(cyclopropylmethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CN2CCCn3cnc(COCC4CC4)c3C2)co1
InChIInChI=1S/C17H23N3O2.C2HF3O2/c1-5-19(8-15-4-7-21-11-15)9-17-16(18-13-20(17)6-1)12-22-10-14-2-3-14;3-2(4,5)1(6)7/h4,7,11,13-14H,1-3,5-6,8-10,12H2;(H,6,7)
InChIKeyULAASYKANYEMOW-UHFFFAOYSA-N
XLogP3.44
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118745087) is 1-(cyclopropylmethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclopropylmethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(CN2CCCn3cnc(COCC4CC4)c3C2)co1.
What is the InChIKey of 1-(cyclopropylmethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is ULAASYKANYEMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.C2HF3O2/c1-5-19(8-15-4-7-21-11-15)9-17-16(18-13-20(17)6-1)12-22-10-14-2-3-14;3-2(4,5)1(6)7/h4,7,11,13-14H,1-3,5-6,8-10,12H2;(H,6,7).
What are the key properties of 1-(cyclopropylmethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 415.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).