2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid

C17H22F3N3O4S — CID 155847138

IUPAC2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCOCc1ncn2c1CN(Cc1ccsc1)CCC2
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c19-5-6-20-10-14-15-9-17(8-13-2-7-21-11-13)3-1-4-18(15)12-16-14;3-2(4,5)1(6)7/h2,7,11-12,19H,1,3-6,8-10H2;(H,6,7)
InChIKeyHIZXTDPIFIGOFZ-UHFFFAOYSA-N
MW421.44 g/mol
LogP2.49
Rot. Bonds6

About 2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid

2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 155847138) has the molecular formula C17H22F3N3O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
PubChem CID155847138
Molecular FormulaC17H22F3N3O4S
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC Name2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCOCc1ncn2c1CN(Cc1ccsc1)CCC2
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c19-5-6-20-10-14-15-9-17(8-13-2-7-21-11-13)3-1-4-18(15)12-16-14;3-2(4,5)1(6)7/h2,7,11-12,19H,1,3-6,8-10H2;(H,6,7)
InChIKeyHIZXTDPIFIGOFZ-UHFFFAOYSA-N
XLogP2.49
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid (CID 155847138) is 2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCCOCc1ncn2c1CN(Cc1ccsc1)CCC2.
What is the InChIKey of 2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is HIZXTDPIFIGOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S.C2HF3O2/c19-5-6-20-10-14-15-9-17(8-13-2-7-21-11-13)3-1-4-18(15)12-16-14;3-2(4,5)1(6)7/h2,7,11-12,19H,1,3-6,8-10H2;(H,6,7).
What are the key properties of 2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid?
2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 421.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).