8-[(5-methylthiophen-2-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C19H24F3N3O3S — CID 155828696

IUPAC8-[(5-methylthiophen-2-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESC=CCOCc1ncn2c1CN(Cc1ccc(C)s1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3OS.C2HF3O2/c1-3-9-21-12-16-17-11-19(7-4-8-20(17)13-18-16)10-15-6-5-14(2)22-15;3-2(4,5)1(6)7/h3,5-6,13H,1,4,7-12H2,2H3;(H,6,7)
InChIKeyYMYJOQCOWAEDCB-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.99
Rot. Bonds6

About 8-[(5-methylthiophen-2-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

8-[(5-methylthiophen-2-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155828696) has the molecular formula C19H24F3N3O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is 8-[(5-methylthiophen-2-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(5-methylthiophen-2-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155828696
Molecular FormulaC19H24F3N3O3S
Molecular Weight431.48 g/mol
Exact Mass431.15
IUPAC Name8-[(5-methylthiophen-2-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESC=CCOCc1ncn2c1CN(Cc1ccc(C)s1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3OS.C2HF3O2/c1-3-9-21-12-16-17-11-19(7-4-8-20(17)13-18-16)10-15-6-5-14(2)22-15;3-2(4,5)1(6)7/h3,5-6,13H,1,4,7-12H2,2H3;(H,6,7)
InChIKeyYMYJOQCOWAEDCB-UHFFFAOYSA-N
XLogP3.99
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[8-(Thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol
CID 97381658
1-(Cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381667
1-(Propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381695
3-(ethoxymethyl)-8-methyl-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118743047
2-[[8-(Thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 118744929
1-(Cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118744951
1-(Propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745375
8-[(5-Methylthiophen-2-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155825376
1-(Propan-2-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155825570
3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828210
1-(Cyclopropylmethoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155830190
8-[(5-Methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155832691

Frequently Asked Questions

What is the IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155828696) is 8-[(5-methylthiophen-2-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(5-methylthiophen-2-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(5-methylthiophen-2-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is C=CCOCc1ncn2c1CN(Cc1ccc(C)s1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(5-methylthiophen-2-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is YMYJOQCOWAEDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS.C2HF3O2/c1-3-9-21-12-16-17-11-19(7-4-8-20(17)13-18-16)10-15-6-5-14(2)22-15;3-2(4,5)1(6)7/h3,5-6,13H,1,4,7-12H2,2H3;(H,6,7).
What are the key properties of 8-[(5-methylthiophen-2-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-[(5-methylthiophen-2-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 431.48 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-methylthiophen-2-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).