7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C17H15BrN2O3 — CID 71183642

IUPAC7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc(CN2C(=O)CNC(=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C17H15BrN2O3/c1-23-13-5-2-11(3-6-13)10-20-15-7-4-12(18)8-14(15)17(22)19-9-16(20)21/h2-8H,9-10H2,1H3,(H,19,22)
InChIKeyPUNNWGGDZINTKB-UHFFFAOYSA-N
MW375.22 g/mol
LogP2.73
Rot. Bonds3

About 7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 71183642) has the molecular formula C17H15BrN2O3 and a molecular weight of 375.22 g/mol. Its IUPAC name is 7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID71183642
Molecular FormulaC17H15BrN2O3
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Name7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc(CN2C(=O)CNC(=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C17H15BrN2O3/c1-23-13-5-2-11(3-6-13)10-20-15-7-4-12(18)8-14(15)17(22)19-9-16(20)21/h2-8H,9-10H2,1H3,(H,19,22)
InChIKeyPUNNWGGDZINTKB-UHFFFAOYSA-N
XLogP2.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 71183642) is 7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is COc1ccc(CN2C(=O)CNC(=O)c3cc(Br)ccc32)cc1.
What is the InChIKey of 7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is PUNNWGGDZINTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3/c1-23-13-5-2-11(3-6-13)10-20-15-7-4-12(18)8-14(15)17(22)19-9-16(20)21/h2-8H,9-10H2,1H3,(H,19,22).
What are the key properties of 7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 375.22 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 71183642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).