(2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C20H23F3N4O2S — CID 178123198

IUPAC(2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)C[C@H](C13CC(C1)C3)N2Cc1cnc[nH]1
InChIInChI=1S/C20H23F3N4O2S/c1-13-2-3-17-15(4-13)9-26(30(28,29)20(21,22)23)11-18(19-5-14(6-19)7-19)27(17)10-16-8-24-12-25-16/h2-4,8,12,14,18H,5-7,9-11H2,1H3,(H,24,25)/t14?,18-,19?/m1/s1
InChIKeyBZVHMJJTCSSEIU-PJOPYLDSSA-N
MW440.49 g/mol
LogP3.56
Rot. Bonds4

About (2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

(2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123198) has the molecular formula C20H23F3N4O2S and a molecular weight of 440.49 g/mol. Its IUPAC name is (2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123198
Molecular FormulaC20H23F3N4O2S
Molecular Weight440.49 g/mol
Exact Mass440.15
IUPAC Name(2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)C[C@H](C13CC(C1)C3)N2Cc1cnc[nH]1
InChIInChI=1S/C20H23F3N4O2S/c1-13-2-3-17-15(4-13)9-26(30(28,29)20(21,22)23)11-18(19-5-14(6-19)7-19)27(17)10-16-8-24-12-25-16/h2-4,8,12,14,18H,5-7,9-11H2,1H3,(H,24,25)/t14?,18-,19?/m1/s1
InChIKeyBZVHMJJTCSSEIU-PJOPYLDSSA-N
XLogP3.56
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine with MolForge

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Related Compounds

(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
2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-7-amine
CID 178123147
(2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(triazol-2-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124205
(2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(oxetan-3-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124087
(2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-pyrazol-1-yl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123196
(2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-6-ol
CID 178124097
(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
1-(1H-imidazol-5-ylmethyl)-7-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123711
(2R)-2-(1-bicyclo[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen
CID 178123926
(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)-1-(1H-imidazol-5-ylmethyl)-2-spiro[3.3]heptan-2-yl-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124142
7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (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) is (2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is Cc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)C[C@H](C13CC(C1)C3)N2Cc1cnc[nH]1.
What is the InChIKey of (2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is BZVHMJJTCSSEIU-PJOPYLDSSA-N. The full InChI is InChI=1S/C20H23F3N4O2S/c1-13-2-3-17-15(4-13)9-26(30(28,29)20(21,22)23)11-18(19-5-14(6-19)7-19)27(17)10-16-8-24-12-25-16/h2-4,8,12,14,18H,5-7,9-11H2,1H3,(H,24,25)/t14?,18-,19?/m1/s1.
What are the key properties of (2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 440.49 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).