(2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C21H27F3N4O4S — CID 178124211

IUPAC(2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1ccc2c(c1)N(Cc1cnc[nH]1)[C@H](COC1CCCC1)CN(S(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C21H27F3N4O4S/c1-31-19-7-6-15-10-27(33(29,30)21(22,23)24)12-17(13-32-18-4-2-3-5-18)28(20(15)8-19)11-16-9-25-14-26-16/h6-9,14,17-18H,2-5,10-13H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyHLKCURTVBATVFP-KRWDZBQOSA-N
MW488.53 g/mol
LogP3.42
Rot. Bonds7

About (2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

(2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178124211) has the molecular formula C21H27F3N4O4S and a molecular weight of 488.53 g/mol. Its IUPAC name is (2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178124211
Molecular FormulaC21H27F3N4O4S
Molecular Weight488.53 g/mol
Exact Mass488.17
IUPAC Name(2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1ccc2c(c1)N(Cc1cnc[nH]1)[C@H](COC1CCCC1)CN(S(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C21H27F3N4O4S/c1-31-19-7-6-15-10-27(33(29,30)21(22,23)24)12-17(13-32-18-4-2-3-5-18)28(20(15)8-19)11-16-9-25-14-26-16/h6-9,14,17-18H,2-5,10-13H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyHLKCURTVBATVFP-KRWDZBQOSA-N
XLogP3.42
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123255
2-(cyclopentyloxymethyl)-4-(difluoromethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123335
7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123794
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)-2-(1-bicyclo[1.1.1]pentanylmethyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123850
1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123711
(2R)-1-(1H-imidazol-5-ylmethyl)-2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124277
(2R)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123963
(2S)-2-(1-bicyclo[1.1.1]pentanyl)-7-chloro-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124037
(2R)-1-(1H-imidazol-5-ylmethyl)-2-(1-methylcyclopropyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123837
2-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124252

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178124211) is (2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is COc1ccc2c(c1)N(Cc1cnc[nH]1)[C@H](COC1CCCC1)CN(S(=O)(=O)C(F)(F)F)C2.
What is the InChIKey of (2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is HLKCURTVBATVFP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27F3N4O4S/c1-31-19-7-6-15-10-27(33(29,30)21(22,23)24)12-17(13-32-18-4-2-3-5-18)28(20(15)8-19)11-16-9-25-14-26-16/h6-9,14,17-18H,2-5,10-13H2,1H3,(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 488.53 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178124211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).