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

C22H25F3N4O — CID 178124247

IUPAC1-[(2S)-6-cyclopropyl-2-(cyclopropylmethyl)-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@@H](CC2CC2)C1)C(F)(F)F
InChIInChI=1S/C22H25F3N4O/c23-22(24,25)21(30)28-11-17(8-14-4-5-14)29(10-16-9-26-13-27-16)20-3-1-2-18(15-6-7-15)19(20)12-28/h1-3,9,13-15,17H,4-8,10-12H2,(H,26,27)/t17-/m0/s1
InChIKeyFHVXBMLMMGTCTC-KRWDZBQOSA-N
MW418.46 g/mol
LogP4.37
Rot. Bonds5

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

1-[(2S)-6-cyclopropyl-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone (PubChem CID 178124247) has the molecular formula C22H25F3N4O and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[(2S)-6-cyclopropyl-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2S)-6-cyclopropyl-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone
PubChem CID178124247
Molecular FormulaC22H25F3N4O
Molecular Weight418.46 g/mol
Exact Mass418.20
IUPAC Name1-[(2S)-6-cyclopropyl-2-(cyclopropylmethyl)-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@@H](CC2CC2)C1)C(F)(F)F
InChIInChI=1S/C22H25F3N4O/c23-22(24,25)21(30)28-11-17(8-14-4-5-14)29(10-16-9-26-13-27-16)20-3-1-2-18(15-6-7-15)19(20)12-28/h1-3,9,13-15,17H,4-8,10-12H2,(H,26,27)/t17-/m0/s1
InChIKeyFHVXBMLMMGTCTC-KRWDZBQOSA-N
XLogP4.37
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-6-cyclopropyl-2-(cyclopropylmethyl)-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-[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
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
(5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone
CID 178124476
(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
(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
(2S)-1-(1H-imidazol-5-ylmethyl)-6-(2-methoxyethoxy)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123313
(2S)-1-(1H-imidazol-5-ylmethyl)-2-(3-phenylpropyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123749

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-cyclopropyl-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 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) is 1-[(2S)-6-cyclopropyl-2-(cyclopropylmethyl)-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-[(2S)-6-cyclopropyl-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2S)-6-cyclopropyl-2-(cyclopropylmethyl)-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@@H](CC2CC2)C1)C(F)(F)F.
What is the InChIKey of 1-[(2S)-6-cyclopropyl-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is FHVXBMLMMGTCTC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25F3N4O/c23-22(24,25)21(30)28-11-17(8-14-4-5-14)29(10-16-9-26-13-27-16)20-3-1-2-18(15-6-7-15)19(20)12-28/h1-3,9,13-15,17H,4-8,10-12H2,(H,26,27)/t17-/m0/s1.
What are the key properties of 1-[(2S)-6-cyclopropyl-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone?
1-[(2S)-6-cyclopropyl-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 418.46 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-cyclopropyl-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 178124247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).