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

C20H26F3N3O5 — CID 155853518

IUPAC2-[[8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCCn3cnc(COCCO)c3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O3.C2HF3O2/c1-23-16-5-3-15(4-6-16)11-20-7-2-8-21-14-19-17(18(21)12-20)13-24-10-9-22;3-2(4,5)1(6)7/h3-6,14,22H,2,7-13H2,1H3;(H,6,7)
InChIKeyWREUPSSSLBAOSU-UHFFFAOYSA-N
MW445.44 g/mol
LogP2.44
Rot. Bonds7

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

2-[[8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 155853518) has the molecular formula C20H26F3N3O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[[8-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
PubChem CID155853518
Molecular FormulaC20H26F3N3O5
Molecular Weight445.44 g/mol
Exact Mass445.18
IUPAC Name2-[[8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCCn3cnc(COCCO)c3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O3.C2HF3O2/c1-23-16-5-3-15(4-6-16)11-20-7-2-8-21-14-19-17(18(21)12-20)13-24-10-9-22;3-2(4,5)1(6)7/h3-6,14,22H,2,7-13H2,1H3;(H,6,7)
InChIKeyWREUPSSSLBAOSU-UHFFFAOYSA-N
XLogP2.44
TPSA97.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[8-[(4-methoxyphenyl)methyl]-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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Related Compounds

2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 155847445
2-[[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 155841443
8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745381
2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 155856931
2-[[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118744954
8-[(3,4-difluorophenyl)methyl]-1-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 155871319
1-(cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381677
2-phenyl-1-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155854351
5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155854267
1-[[8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155835702
(2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155860599
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid (CID 155853518) is 2-[[8-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCCn3cnc(COCCO)c3C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is WREUPSSSLBAOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.C2HF3O2/c1-23-16-5-3-15(4-6-16)11-20-7-2-8-21-14-19-17(18(21)12-20)13-24-10-9-22;3-2(4,5)1(6)7/h3-6,14,22H,2,7-13H2,1H3;(H,6,7).
What are the key properties of 2-[[8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid?
2-[[8-[(4-methoxyphenyl)methyl]-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 445.44 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(4-methoxyphenyl)methyl]-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 155853518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).