4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione

C22H17Cl2IN4O2 — CID 58730482

IUPAC4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCC(c1ccc(Cl)nc1N)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2IN4O2/c1-11(15-7-9-18(24)28-20(15)26)29-19(12-2-4-13(23)5-3-12)21(30)27-17-8-6-14(25)10-16(17)22(29)31/h2-11,19H,1H3,(H2,26,28)(H,27,30)
InChIKeyYMSIETBBELXKGF-UHFFFAOYSA-N
MW567.21 g/mol
LogP5.47
Rot. Bonds3

About 4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione

4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 58730482) has the molecular formula C22H17Cl2IN4O2 and a molecular weight of 567.21 g/mol. Its IUPAC name is 4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID58730482
Molecular FormulaC22H17Cl2IN4O2
Molecular Weight567.21 g/mol
Exact Mass565.98
IUPAC Name4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCC(c1ccc(Cl)nc1N)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2IN4O2/c1-11(15-7-9-18(24)28-20(15)26)29-19(12-2-4-13(23)5-3-12)21(30)27-17-8-6-14(25)10-16(17)22(29)31/h2-11,19H,1H3,(H2,26,28)(H,27,30)
InChIKeyYMSIETBBELXKGF-UHFFFAOYSA-N
XLogP5.47
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.21
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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
(3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 21060019
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
3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 11953135
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
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-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-(2-morpholin-4-ylethyl)-3H-1,4-benzodiazepine-2,5-dione
CID 11952782
(3S)-4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-(2-oxo-2-piperazin-1-ylethyl)-3H-1,4-benzodiazepine-2,5-dione
CID 69341026
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 4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 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) is 4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione is CC(c1ccc(Cl)nc1N)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(Cl)cc1.
What is the InChIKey of 4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is YMSIETBBELXKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2IN4O2/c1-11(15-7-9-18(24)28-20(15)26)29-19(12-2-4-13(23)5-3-12)21(30)27-17-8-6-14(25)10-16(17)22(29)31/h2-11,19H,1H3,(H2,26,28)(H,27,30).
What are the key properties of 4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 567.21 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-amino-6-chloro-3-pyridinyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 58730482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).