4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione

C31H34Cl2IN5O2 — CID 11953139

IUPAC4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione
SMILESCN1CCN(CCCCN2C(=O)C(c3ccc(Cl)cc3)N(Cc3ccc(Cl)cc3N)C(=O)c3cc(I)ccc32)CC1
InChIInChI=1S/C31H34Cl2IN5O2/c1-36-14-16-37(17-15-36)12-2-3-13-38-28-11-10-25(34)19-26(28)30(40)39(20-22-6-9-24(33)18-27(22)35)29(31(38)41)21-4-7-23(32)8-5-21/h4-11,18-19,29H,2-3,12-17,20,35H2,1H3
InChIKeyMUHZTXDQFRVJAS-UHFFFAOYSA-N
MW706.46 g/mol
LogP5.94
Rot. Bonds8

About 4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione

4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione (PubChem CID 11953139) has the molecular formula C31H34Cl2IN5O2 and a molecular weight of 706.46 g/mol. Its IUPAC name is 4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione
PubChem CID11953139
Molecular FormulaC31H34Cl2IN5O2
Molecular Weight706.46 g/mol
Exact Mass705.11
IUPAC Name4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione
SMILESCN1CCN(CCCCN2C(=O)C(c3ccc(Cl)cc3)N(Cc3ccc(Cl)cc3N)C(=O)c3cc(I)ccc32)CC1
InChIInChI=1S/C31H34Cl2IN5O2/c1-36-14-16-37(17-15-36)12-2-3-13-38-28-11-10-25(34)19-26(28)30(40)39(20-22-6-9-24(33)18-27(22)35)29(31(38)41)21-4-7-23(32)8-5-21/h4-11,18-19,29H,2-3,12-17,20,35H2,1H3
InChIKeyMUHZTXDQFRVJAS-UHFFFAOYSA-N
XLogP5.94
TPSA73.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.46
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 69332483
CID 69332483
3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione
CID 11953250
(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
(6aS,11S)-9-chloro-11-(4-chlorophenyl)-2-iodo-5-[2-(2-methoxyethoxy)ethyl]-6a,11-dihydroisoindolo[1,2-c][1,4]benzodiazepine-6,13-dione
CID 67554678
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
7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid
CID 11952857
(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-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 69153074
5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-3,7-diiodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
CID 67556830
3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 11953135
4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione
CID 67556527
1-[(2-amino-4-chlorophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79181701

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione (CID 11953139) is 4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione is CN1CCN(CCCCN2C(=O)C(c3ccc(Cl)cc3)N(Cc3ccc(Cl)cc3N)C(=O)c3cc(I)ccc32)CC1.
What is the InChIKey of 4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione?
The InChIKey is MUHZTXDQFRVJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2IN5O2/c1-36-14-16-37(17-15-36)12-2-3-13-38-28-11-10-25(34)19-26(28)30(40)39(20-22-6-9-24(33)18-27(22)35)29(31(38)41)21-4-7-23(32)8-5-21/h4-11,18-19,29H,2-3,12-17,20,35H2,1H3.
What are the key properties of 4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione?
4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione has a molecular weight of 706.46 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 11953139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).