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

C22H15Cl2IN2O2 — CID 11953135

IUPAC3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESO=C1Nc2ccc(I)cc2C(=O)N(Cc2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl2IN2O2/c23-15-5-1-13(2-6-15)12-27-20(14-3-7-16(24)8-4-14)21(28)26-19-10-9-17(25)11-18(19)22(27)29/h1-11,20H,12H2,(H,26,28)
InChIKeyHWHJFPMOEVEGIL-UHFFFAOYSA-N
MW537.18 g/mol
LogP5.93
Rot. Bonds3

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

3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 11953135) has the molecular formula C22H15Cl2IN2O2 and a molecular weight of 537.18 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID11953135
Molecular FormulaC22H15Cl2IN2O2
Molecular Weight537.18 g/mol
Exact Mass535.96
IUPAC Name3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESO=C1Nc2ccc(I)cc2C(=O)N(Cc2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl2IN2O2/c23-15-5-1-13(2-6-15)12-27-20(14-3-7-16(24)8-4-14)21(28)26-19-10-9-17(25)11-18(19)22(27)29/h1-11,20H,12H2,(H,26,28)
InChIKeyHWHJFPMOEVEGIL-UHFFFAOYSA-N
XLogP5.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.18
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 69340572
3-(4-chlorophenyl)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 10165993
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
4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 58730482
2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 74940694
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
ethyl 3-(7-iodo-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate
CID 10743262
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
2-(4-chlorophenyl)-2-[5-[[2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]pentanoyloxy]acetic acid
CID 10169797
3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6-prop-1-en-2-yl-3H-isoindol-1-one
CID 175831742
(3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 21060019
2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one
CID 118601669

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione (CID 11953135) is 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione is O=C1Nc2ccc(I)cc2C(=O)N(Cc2ccc(Cl)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is HWHJFPMOEVEGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2IN2O2/c23-15-5-1-13(2-6-15)12-27-20(14-3-7-16(24)8-4-14)21(28)26-19-10-9-17(25)11-18(19)22(27)29/h1-11,20H,12H2,(H,26,28).
What are the key properties of 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 537.18 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 11953135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).