3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one

C24H18BrClN4O2 — CID 59594391

IUPAC3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Cc2ccccc2Br)N=C(c2ccc3[nH]c(=O)[nH]c3c2)c2cc(Cl)ccc21
InChIInChI=1S/C24H18BrClN4O2/c1-30-21-9-7-15(26)12-16(21)22(14-6-8-18-19(11-14)29-24(32)28-18)27-20(23(30)31)10-13-4-2-3-5-17(13)25/h2-9,11-12,20H,10H2,1H3,(H2,28,29,32)
InChIKeyRMYPRFPKXOHANH-UHFFFAOYSA-N
MW509.79 g/mol
LogP4.70
Rot. Bonds3

About 3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one

3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one (PubChem CID 59594391) has the molecular formula C24H18BrClN4O2 and a molecular weight of 509.79 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one
PubChem CID59594391
Molecular FormulaC24H18BrClN4O2
Molecular Weight509.79 g/mol
Exact Mass508.03
IUPAC Name3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Cc2ccccc2Br)N=C(c2ccc3[nH]c(=O)[nH]c3c2)c2cc(Cl)ccc21
InChIInChI=1S/C24H18BrClN4O2/c1-30-21-9-7-15(26)12-16(21)22(14-6-8-18-19(11-14)29-24(32)28-18)27-20(23(30)31)10-13-4-2-3-5-17(13)25/h2-9,11-12,20H,10H2,1H3,(H2,28,29,32)
InChIKeyRMYPRFPKXOHANH-UHFFFAOYSA-N
XLogP4.70
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.79
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one (CID 59594391) is 3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(Cc2ccccc2Br)N=C(c2ccc3[nH]c(=O)[nH]c3c2)c2cc(Cl)ccc21.
What is the InChIKey of 3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is RMYPRFPKXOHANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClN4O2/c1-30-21-9-7-15(26)12-16(21)22(14-6-8-18-19(11-14)29-24(32)28-18)27-20(23(30)31)10-13-4-2-3-5-17(13)25/h2-9,11-12,20H,10H2,1H3,(H2,28,29,32).
What are the key properties of 3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one?
3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 509.79 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl]-7-chloro-1-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 59594391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).