N-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide

C27H22IN3O — CID 141368486

IUPACN-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide
SMILESO=C(Cc1ccccc1I)Nc1cccc(N2C=CCNc3c2ccc2ccccc32)c1
InChIInChI=1S/C27H22IN3O/c28-24-12-4-2-8-20(24)17-26(32)30-21-9-5-10-22(18-21)31-16-6-15-29-27-23-11-3-1-7-19(23)13-14-25(27)31/h1-14,16,18,29H,15,17H2,(H,30,32)
InChIKeyZSLMBGSMJIDFHH-UHFFFAOYSA-N
MW531.40 g/mol
LogP6.70
Rot. Bonds4

About N-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide

N-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide (PubChem CID 141368486) has the molecular formula C27H22IN3O and a molecular weight of 531.40 g/mol. Its IUPAC name is N-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide.

Molecular Properties

Compound NameN-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide
PubChem CID141368486
Molecular FormulaC27H22IN3O
Molecular Weight531.40 g/mol
Exact Mass531.08
IUPAC NameN-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide
SMILESO=C(Cc1ccccc1I)Nc1cccc(N2C=CCNc3c2ccc2ccccc32)c1
InChIInChI=1S/C27H22IN3O/c28-24-12-4-2-8-20(24)17-26(32)30-21-9-5-10-22(18-21)31-16-6-15-29-27-23-11-3-1-7-19(23)13-14-25(27)31/h1-14,16,18,29H,15,17H2,(H,30,32)
InChIKeyZSLMBGSMJIDFHH-UHFFFAOYSA-N
XLogP6.70
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.40
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-naphthalen-1-yl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7926207
N-(4-fluorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]benzamide
CID 26158889
N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 113083009
2-(1H-indol-3-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
CID 38781899
N-(3-hydroxyphenyl)-2-naphthalen-2-ylacetamide
CID 28739776
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-2-naphthalen-1-ylacetamide
CID 40886777
2-naphthalen-1-yl-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]acetamide
CID 46461055

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide?
The IUPAC name of N-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide (CID 141368486) is N-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide.
What is the SMILES notation for N-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide?
The canonical SMILES for N-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide is O=C(Cc1ccccc1I)Nc1cccc(N2C=CCNc3c2ccc2ccccc32)c1.
What is the InChIKey of N-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide?
The InChIKey is ZSLMBGSMJIDFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22IN3O/c28-24-12-4-2-8-20(24)17-26(32)30-21-9-5-10-22(18-21)31-16-6-15-29-27-23-11-3-1-7-19(23)13-14-25(27)31/h1-14,16,18,29H,15,17H2,(H,30,32).
What are the key properties of N-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide?
N-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide has a molecular weight of 531.40 g/mol, XLogP of 6.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide is sourced from PubChem (CID 141368486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).