7-bromo-3-(2-phenylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C17H15BrN2O2 — CID 10784666

IUPAC7-bromo-3-(2-phenylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1NC(CCc2ccccc2)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C17H15BrN2O2/c18-12-7-9-14-13(10-12)16(21)20-15(17(22)19-14)8-6-11-4-2-1-3-5-11/h1-5,7,9-10,15H,6,8H2,(H,19,22)(H,20,21)
InChIKeyAPWDJAKOFRAYNO-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.13
Rot. Bonds3

About 7-bromo-3-(2-phenylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

7-bromo-3-(2-phenylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 10784666) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is 7-bromo-3-(2-phenylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-bromo-3-(2-phenylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID10784666
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Name7-bromo-3-(2-phenylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1NC(CCc2ccccc2)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C17H15BrN2O2/c18-12-7-9-14-13(10-12)16(21)20-15(17(22)19-14)8-6-11-4-2-1-3-5-11/h1-5,7,9-10,15H,6,8H2,(H,19,22)(H,20,21)
InChIKeyAPWDJAKOFRAYNO-UHFFFAOYSA-N
XLogP3.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-3-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 11794128
6-bromo-7-fluoro-3-(2-phenylethyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 114920979
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-phenylethyl)propanamide
CID 51834823
N-(4-bromo-2-methylphenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75465752
3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid
CID 79290535
N-(3-bromophenyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51837600
(3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 7223110
3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 54300452
10,18-dibromo-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene
CID 121446796
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 71963601
(3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 97357776
6-bromo-3-(2-methoxyethyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 79290350

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(2-phenylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-bromo-3-(2-phenylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 10784666) is 7-bromo-3-(2-phenylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 7-bromo-3-(2-phenylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-bromo-3-(2-phenylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1NC(CCc2ccccc2)C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-3-(2-phenylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is APWDJAKOFRAYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c18-12-7-9-14-13(10-12)16(21)20-15(17(22)19-14)8-6-11-4-2-1-3-5-11/h1-5,7,9-10,15H,6,8H2,(H,19,22)(H,20,21).
What are the key properties of 7-bromo-3-(2-phenylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
7-bromo-3-(2-phenylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 359.22 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(2-phenylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 10784666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).