2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid

C23H16BrClN2O4 — CID 22046770

IUPAC2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1C(=O)c2cc(Br)ccc2NC(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H16BrClN2O4/c24-15-8-11-18-17(12-15)22(29)27(20(23(30)31)13-4-2-1-3-5-13)19(21(28)26-18)14-6-9-16(25)10-7-14/h1-12,19-20H,(H,26,28)(H,30,31)
InChIKeyKLAHBSSGBUBYLM-UHFFFAOYSA-N
MW499.75 g/mol
LogP5.06
Rot. Bonds4

About 2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid

2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid (PubChem CID 22046770) has the molecular formula C23H16BrClN2O4 and a molecular weight of 499.75 g/mol. Its IUPAC name is 2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
PubChem CID22046770
Molecular FormulaC23H16BrClN2O4
Molecular Weight499.75 g/mol
Exact Mass498.00
IUPAC Name2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1C(=O)c2cc(Br)ccc2NC(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H16BrClN2O4/c24-15-8-11-18-17(12-15)22(29)27(20(23(30)31)13-4-2-1-3-5-13)19(21(28)26-18)14-6-9-16(25)10-7-14/h1-12,19-20H,(H,26,28)(H,30,31)
InChIKeyKLAHBSSGBUBYLM-UHFFFAOYSA-N
XLogP5.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.75
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
CID 22046768
2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
CID 22046818
2-[3-(4-chlorophenyl)-7-(furan-3-yl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
CID 22046745
2-[8-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid
CID 10278053
2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide
CID 87716158
2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 10218786
2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid
CID 22046856
3-(4-chlorophenyl)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 10165993
2-(7-iodo-2,5-dioxo-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-4-yl)-2-phenylacetic acid
CID 22046863
2-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-dihydrobenzo[h][1,4]benzodiazepin-4-yl]-2-phenylacetic acid
CID 22046758
(3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 21060019
(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 69340572

Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?
The IUPAC name of 2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid (CID 22046770) is 2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1C(=O)c2cc(Br)ccc2NC(=O)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?
The InChIKey is KLAHBSSGBUBYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClN2O4/c24-15-8-11-18-17(12-15)22(29)27(20(23(30)31)13-4-2-1-3-5-13)19(21(28)26-18)14-6-9-16(25)10-7-14/h1-12,19-20H,(H,26,28)(H,30,31).
What are the key properties of 2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?
2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid has a molecular weight of 499.75 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-bromo-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid is sourced from PubChem (CID 22046770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).