(3R)-4-(benzenesulfonyl)-3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

C27H24FN5O2S — CID 10673038

About (3R)-4-(benzenesulfonyl)-3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

(3R)-4-(benzenesulfonyl)-3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 10673038) has the molecular formula C27H24FN5O2S and a molecular weight of 501.59 g/mol. Its IUPAC name is (3R)-4-(benzenesulfonyl)-3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

• Compound Name: (3R)-4-(benzenesulfonyl)-3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
• PubChem CID: 10673038
• Molecular Formula: C27H24FN5O2S
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.16
• IUPAC Name: (3R)-4-(benzenesulfonyl)-3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
• SMILES: N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)[C@H](Cc1ccc(F)cc1)CN2Cc1cnc[nH]1
• InChI: InChI=1S/C27H24FN5O2S/c28-23-9-6-20(7-10-23)13-25-18-32(17-24-15-30-19-31-24)27-11-8-21(14-29)12-22(27)16-33(25)36(34,35)26-4-2-1-3-5-26/h1-12,15,19,25H,13,16-18H2,(H,30,31)/t25-/m1/s1
• InChIKey: ZGIYCNPBCARAER-RUZDIDTESA-N
• XLogP: 4.24
• TPSA: 93.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(benzenesulfonyl)-3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?

The IUPAC name of (3R)-4-(benzenesulfonyl)-3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 10673038) is (3R)-4-(benzenesulfonyl)-3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

What is the SMILES notation for (3R)-4-(benzenesulfonyl)-3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?

The canonical SMILES for (3R)-4-(benzenesulfonyl)-3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)[C@H](Cc1ccc(F)cc1)CN2Cc1cnc[nH]1.

What is the InChIKey of (3R)-4-(benzenesulfonyl)-3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?

The InChIKey is ZGIYCNPBCARAER-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24FN5O2S/c28-23-9-6-20(7-10-23)13-25-18-32(17-24-15-30-19-31-24)27-11-8-21(14-29)12-22(27)16-33(25)36(34,35)26-4-2-1-3-5-26/h1-12,15,19,25H,13,16-18H2,(H,30,31)/t25-/m1/s1.

What are the key properties of (3R)-4-(benzenesulfonyl)-3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?

(3R)-4-(benzenesulfonyl)-3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 501.59 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-(benzenesulfonyl)-3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 10673038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).