1-[2-cyclobuta-1,2-dien-1-yl-6-cyclopropyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone

C22H21F3N4O — CID 178124184

IUPAC1-[2-cyclobuta-1,2-dien-1-yl-6-cyclopropyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2c(C3CC3)cccc2N(Cc2cnc[nH]2)C(C2=C=CC2)C1)C(F)(F)F
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)21(30)28-11-18-17(14-7-8-14)5-2-6-19(18)29(10-16-9-26-13-27-16)20(12-28)15-3-1-4-15/h1-2,5-6,9,13-14,20H,3,7-8,10-12H2,(H,26,27)
InChIKeyDNARERZEFHCLNZ-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.05
Rot. Bonds4

About 1-[2-cyclobuta-1,2-dien-1-yl-6-cyclopropyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone

1-[2-cyclobuta-1,2-dien-1-yl-6-cyclopropyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone (PubChem CID 178124184) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-[2-cyclobuta-1,2-dien-1-yl-6-cyclopropyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-cyclobuta-1,2-dien-1-yl-6-cyclopropyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone
PubChem CID178124184
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name1-[2-cyclobuta-1,2-dien-1-yl-6-cyclopropyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2c(C3CC3)cccc2N(Cc2cnc[nH]2)C(C2=C=CC2)C1)C(F)(F)F
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)21(30)28-11-18-17(14-7-8-14)5-2-6-19(18)29(10-16-9-26-13-27-16)20(12-28)15-3-1-4-15/h1-2,5-6,9,13-14,20H,3,7-8,10-12H2,(H,26,27)
InChIKeyDNARERZEFHCLNZ-UHFFFAOYSA-N
XLogP4.05
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-cyclobuta-1,2-dien-1-yl-6-cyclopropyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-[(2S)-6-cyclopropyl-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone
CID 178124247
1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone
CID 178123947
1-[(2S)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3,3,3-trifluoropropan-1-one
CID 178123488
[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 178123175
2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124252
1-[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 178123490
(2S)-1-(1H-imidazol-5-ylmethyl)-6-(2-methoxyethoxy)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123313
(2R)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-2-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123734
2-[1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetaldehyde
CID 178123778
(2S)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-2-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123876
(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124079
(3S,5S)-1-(1H-imidazol-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 97155334

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclobuta-1,2-dien-1-yl-6-cyclopropyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-cyclobuta-1,2-dien-1-yl-6-cyclopropyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone (CID 178124184) is 1-[2-cyclobuta-1,2-dien-1-yl-6-cyclopropyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-cyclobuta-1,2-dien-1-yl-6-cyclopropyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-cyclobuta-1,2-dien-1-yl-6-cyclopropyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone is O=C(N1Cc2c(C3CC3)cccc2N(Cc2cnc[nH]2)C(C2=C=CC2)C1)C(F)(F)F.
What is the InChIKey of 1-[2-cyclobuta-1,2-dien-1-yl-6-cyclopropyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is DNARERZEFHCLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c23-22(24,25)21(30)28-11-18-17(14-7-8-14)5-2-6-19(18)29(10-16-9-26-13-27-16)20(12-28)15-3-1-4-15/h1-2,5-6,9,13-14,20H,3,7-8,10-12H2,(H,26,27).
What are the key properties of 1-[2-cyclobuta-1,2-dien-1-yl-6-cyclopropyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone?
1-[2-cyclobuta-1,2-dien-1-yl-6-cyclopropyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 414.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclobuta-1,2-dien-1-yl-6-cyclopropyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 178124184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).