7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C18H20ClF3N4O2S — CID 178123794

IUPAC7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(N1Cc2cc(Cl)ccc2N(Cc2cnc[nH]2)C(CC2CC2)C1)C(F)(F)F
InChIInChI=1S/C18H20ClF3N4O2S/c19-14-3-4-17-13(6-14)8-25(29(27,28)18(20,21)22)10-16(5-12-1-2-12)26(17)9-15-7-23-11-24-15/h3-4,6-7,11-12,16H,1-2,5,8-10H2,(H,23,24)
InChIKeyFYCCQEMLVZMMQB-UHFFFAOYSA-N
MW448.90 g/mol
LogP3.90
Rot. Bonds5

About 7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123794) has the molecular formula C18H20ClF3N4O2S and a molecular weight of 448.90 g/mol. Its IUPAC name is 7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123794
Molecular FormulaC18H20ClF3N4O2S
Molecular Weight448.90 g/mol
Exact Mass448.09
IUPAC Name7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(N1Cc2cc(Cl)ccc2N(Cc2cnc[nH]2)C(CC2CC2)C1)C(F)(F)F
InChIInChI=1S/C18H20ClF3N4O2S/c19-14-3-4-17-13(6-14)8-25(29(27,28)18(20,21)22)10-16(5-12-1-2-12)26(17)9-15-7-23-11-24-15/h3-4,6-7,11-12,16H,1-2,5,8-10H2,(H,23,24)
InChIKeyFYCCQEMLVZMMQB-UHFFFAOYSA-N
XLogP3.90
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
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)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-2-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123734
1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123711
1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124004
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
(2S)-2-(cyclopentyloxymethyl)-1-(1H-imidazol-5-ylmethyl)-8-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124211
(2S)-1-(1H-imidazol-5-ylmethyl)-2-(3-phenylpropyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123749
(2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123198

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123794) is 7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(N1Cc2cc(Cl)ccc2N(Cc2cnc[nH]2)C(CC2CC2)C1)C(F)(F)F.
What is the InChIKey of 7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is FYCCQEMLVZMMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O2S/c19-14-3-4-17-13(6-14)8-25(29(27,28)18(20,21)22)10-16(5-12-1-2-12)26(17)9-15-7-23-11-24-15/h3-4,6-7,11-12,16H,1-2,5,8-10H2,(H,23,24).
What are the key properties of 7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 448.90 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).