(3R)-3-benzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

C27H24FN5O2S — CID 15519934

IUPAC(3R)-3-benzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C27H24FN5O2S/c28-23-7-9-26(10-8-23)36(34,35)33-16-22-12-21(14-29)6-11-27(22)32(17-24-15-30-19-31-24)18-25(33)13-20-4-2-1-3-5-20/h1-12,15,19,25H,13,16-18H2,(H,30,31)/t25-/m1/s1
InChIKeyKJFQITPHGCFLGP-RUZDIDTESA-N
MW501.59 g/mol
LogP4.24
Rot. Bonds6

About (3R)-3-benzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

(3R)-3-benzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 15519934) has the molecular formula C27H24FN5O2S and a molecular weight of 501.59 g/mol. Its IUPAC name is (3R)-3-benzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name(3R)-3-benzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
PubChem CID15519934
Molecular FormulaC27H24FN5O2S
Molecular Weight501.59 g/mol
Exact Mass501.16
IUPAC Name(3R)-3-benzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1
InChIInChI=1S/C27H24FN5O2S/c28-23-7-9-26(10-8-23)36(34,35)33-16-22-12-21(14-29)6-11-27(22)32(17-24-15-30-19-31-24)18-25(33)13-20-4-2-1-3-5-20/h1-12,15,19,25H,13,16-18H2,(H,30,31)/t25-/m1/s1
InChIKeyKJFQITPHGCFLGP-RUZDIDTESA-N
XLogP4.24
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of (3R)-3-benzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 15519934) is (3R)-3-benzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for (3R)-3-benzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for (3R)-3-benzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1.
What is the InChIKey of (3R)-3-benzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is KJFQITPHGCFLGP-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24FN5O2S/c28-23-7-9-26(10-8-23)36(34,35)33-16-22-12-21(14-29)6-11-27(22)32(17-24-15-30-19-31-24)18-25(33)13-20-4-2-1-3-5-20/h1-12,15,19,25H,13,16-18H2,(H,30,31)/t25-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
(3R)-3-benzyl-4-(4-fluorophenyl)sulfonyl-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)-3-benzyl-4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 15519934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).