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

C21H29BrN4O2S — CID 10648442

IUPAC(3R)-7-bromo-3-(cyclohexylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@H]1CC1CCCCC1
InChIInChI=1S/C21H29BrN4O2S/c1-29(27,28)26-12-17-10-18(22)7-8-21(17)25(13-19-11-23-15-24-19)14-20(26)9-16-5-3-2-4-6-16/h7-8,10-11,15-16,20H,2-6,9,12-14H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyKRVAMXVIPMAUPF-HXUWFJFHSA-N
MW481.46 g/mol
LogP4.29
Rot. Bonds5

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

(3R)-7-bromo-3-(cyclohexylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 10648442) has the molecular formula C21H29BrN4O2S and a molecular weight of 481.46 g/mol. Its IUPAC name is (3R)-7-bromo-3-(cyclohexylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(3R)-7-bromo-3-(cyclohexylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID10648442
Molecular FormulaC21H29BrN4O2S
Molecular Weight481.46 g/mol
Exact Mass480.12
IUPAC Name(3R)-7-bromo-3-(cyclohexylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@H]1CC1CCCCC1
InChIInChI=1S/C21H29BrN4O2S/c1-29(27,28)26-12-17-10-18(22)7-8-21(17)25(13-19-11-23-15-24-19)14-20(26)9-16-5-3-2-4-6-16/h7-8,10-11,15-16,20H,2-6,9,12-14H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyKRVAMXVIPMAUPF-HXUWFJFHSA-N
XLogP4.29
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-bromo-3-(cyclohexylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (3R)-7-bromo-3-(cyclohexylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 10648442) is (3R)-7-bromo-3-(cyclohexylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (3R)-7-bromo-3-(cyclohexylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (3R)-7-bromo-3-(cyclohexylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@H]1CC1CCCCC1.
What is the InChIKey of (3R)-7-bromo-3-(cyclohexylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is KRVAMXVIPMAUPF-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H29BrN4O2S/c1-29(27,28)26-12-17-10-18(22)7-8-21(17)25(13-19-11-23-15-24-19)14-20(26)9-16-5-3-2-4-6-16/h7-8,10-11,15-16,20H,2-6,9,12-14H2,1H3,(H,23,24)/t20-/m1/s1.
What are the key properties of (3R)-7-bromo-3-(cyclohexylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
(3R)-7-bromo-3-(cyclohexylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 481.46 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-bromo-3-(cyclohexylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 10648442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).