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

C23H17Cl2IN2O2 — CID 69340572

IUPAC(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESC[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2IN2O2/c1-13(14-2-6-16(24)7-3-14)28-21(15-4-8-17(25)9-5-15)22(29)27-20-11-10-18(26)12-19(20)23(28)30/h2-13,21H,1H3,(H,27,29)/t13-,21+/m1/s1
InChIKeyYEXWDBBRVSEZLG-ASSNKEHSSA-N
MW551.21 g/mol
LogP6.49
Rot. Bonds3

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

(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 69340572) has the molecular formula C23H17Cl2IN2O2 and a molecular weight of 551.21 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID69340572
Molecular FormulaC23H17Cl2IN2O2
Molecular Weight551.21 g/mol
Exact Mass549.97
IUPAC Name(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESC[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2IN2O2/c1-13(14-2-6-16(24)7-3-14)28-21(15-4-8-17(25)9-5-15)22(29)27-20-11-10-18(26)12-19(20)23(28)30/h2-13,21H,1H3,(H,27,29)/t13-,21+/m1/s1
InChIKeyYEXWDBBRVSEZLG-ASSNKEHSSA-N
XLogP6.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.21
LogP ≤ 56.49
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)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 21060019
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
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
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-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 74940694
3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 11953135
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
(3S)-4-(4-chloro-2-hydroxyphenyl)-3-[1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 90982150
4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid
CID 11952859
2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
CID 22046768

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione (CID 69340572) is (3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione is C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is YEXWDBBRVSEZLG-ASSNKEHSSA-N. The full InChI is InChI=1S/C23H17Cl2IN2O2/c1-13(14-2-6-16(24)7-3-14)28-21(15-4-8-17(25)9-5-15)22(29)27-20-11-10-18(26)12-19(20)23(28)30/h2-13,21H,1H3,(H,27,29)/t13-,21+/m1/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 551.21 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 69340572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).