(3R)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine

C26H27N5O2S — CID 10576441

IUPAC(3R)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1cccnc1
InChIInChI=1S/C26H27N5O2S/c1-34(32,33)31-16-23-13-22(21-7-3-2-4-8-21)9-10-26(23)30(17-24-15-28-19-29-24)18-25(31)12-20-6-5-11-27-14-20/h2-11,13-15,19,25H,12,16-18H2,1H3,(H,28,29)/t25-/m1/s1
InChIKeyFGDXJSBOTIKISM-RUZDIDTESA-N
MW473.60 g/mol
LogP3.86
Rot. Bonds6

About (3R)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine

(3R)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 10576441) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is (3R)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(3R)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID10576441
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name(3R)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1cccnc1
InChIInChI=1S/C26H27N5O2S/c1-34(32,33)31-16-23-13-22(21-7-3-2-4-8-21)9-10-26(23)30(17-24-15-28-19-29-24)18-25(31)12-20-6-5-11-27-14-20/h2-11,13-15,19,25H,12,16-18H2,1H3,(H,28,29)/t25-/m1/s1
InChIKeyFGDXJSBOTIKISM-RUZDIDTESA-N
XLogP3.86
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (3R)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 10576441) is (3R)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (3R)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (3R)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine is CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1cccnc1.
What is the InChIKey of (3R)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is FGDXJSBOTIKISM-RUZDIDTESA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-34(32,33)31-16-23-13-22(21-7-3-2-4-8-21)9-10-26(23)30(17-24-15-28-19-29-24)18-25(31)12-20-6-5-11-27-14-20/h2-11,13-15,19,25H,12,16-18H2,1H3,(H,28,29)/t25-/m1/s1.
What are the key properties of (3R)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(3R)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 473.60 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 10576441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).