8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C20H26F3N5O3 — CID 155826227

IUPAC8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OCC2CN(CC3CCC3)Cc3cncn3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O.C2HF3O2/c1-14-5-6-20-18(21-14)24-12-16-9-22(8-15-3-2-4-15)11-17-7-19-13-23(17)10-16;3-2(4,5)1(6)7/h5-7,13,15-16H,2-4,8-12H2,1H3;(H,6,7)
InChIKeyGPJONPWYWIMPDB-UHFFFAOYSA-N
MW441.45 g/mol
LogP2.93
Rot. Bonds5

About 8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155826227) has the molecular formula C20H26F3N5O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155826227
Molecular FormulaC20H26F3N5O3
Molecular Weight441.45 g/mol
Exact Mass441.20
IUPAC Name8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OCC2CN(CC3CCC3)Cc3cncn3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O.C2HF3O2/c1-14-5-6-20-18(21-14)24-12-16-9-22(8-15-3-2-4-15)11-17-7-19-13-23(17)10-16;3-2(4,5)1(6)7/h5-7,13,15-16H,2-4,8-12H2,1H3;(H,6,7)
InChIKeyGPJONPWYWIMPDB-UHFFFAOYSA-N
XLogP2.93
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-[(4-Methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155844735
6-(Cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155850763
N-ethyl-N-[(7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 155853751
2-cyclopropyl-1-[(6R)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97483603
2-cyclopropyl-1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97483605
cyclopent-3-en-1-yl-[(6R)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 97484513
cyclopent-3-en-1-yl-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 97484516
1-[(6R)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97485689
1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97485691
(6S)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97487082
(6R)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97487084
(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97487296

Frequently Asked Questions

What is the IUPAC name of 8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155826227) is 8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is Cc1ccnc(OCC2CN(CC3CCC3)Cc3cncn3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is GPJONPWYWIMPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O.C2HF3O2/c1-14-5-6-20-18(21-14)24-12-16-9-22(8-15-3-2-4-15)11-17-7-19-13-23(17)10-16;3-2(4,5)1(6)7/h5-7,13,15-16H,2-4,8-12H2,1H3;(H,6,7).
What are the key properties of 8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 441.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).