N-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide

C25H19IN4O — CID 141368495

IUPACN-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide
SMILESO=C(Nc1ccc(N2C=CCNc3c2ccc2ccccc32)cn1)c1ccccc1I
InChIInChI=1S/C25H19IN4O/c26-21-9-4-3-8-20(21)25(31)29-23-13-11-18(16-28-23)30-15-5-14-27-24-19-7-2-1-6-17(19)10-12-22(24)30/h1-13,15-16,27H,14H2,(H,28,29,31)
InChIKeyWCHQGSTXAWBBMU-UHFFFAOYSA-N
MW518.36 g/mol
LogP6.17
Rot. Bonds3

About N-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide

N-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide (PubChem CID 141368495) has the molecular formula C25H19IN4O and a molecular weight of 518.36 g/mol. Its IUPAC name is N-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide
PubChem CID141368495
Molecular FormulaC25H19IN4O
Molecular Weight518.36 g/mol
Exact Mass518.06
IUPAC NameN-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide
SMILESO=C(Nc1ccc(N2C=CCNc3c2ccc2ccccc32)cn1)c1ccccc1I
InChIInChI=1S/C25H19IN4O/c26-21-9-4-3-8-20(21)25(31)29-23-13-11-18(16-28-23)30-15-5-14-27-24-19-7-2-1-6-17(19)10-12-22(24)30/h1-13,15-16,27H,14H2,(H,28,29,31)
InChIKeyWCHQGSTXAWBBMU-UHFFFAOYSA-N
XLogP6.17
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.36
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide?
The IUPAC name of N-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide (CID 141368495) is N-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide.
What is the SMILES notation for N-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide?
The canonical SMILES for N-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide is O=C(Nc1ccc(N2C=CCNc3c2ccc2ccccc32)cn1)c1ccccc1I.
What is the InChIKey of N-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide?
The InChIKey is WCHQGSTXAWBBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19IN4O/c26-21-9-4-3-8-20(21)25(31)29-23-13-11-18(16-28-23)30-15-5-14-27-24-19-7-2-1-6-17(19)10-12-22(24)30/h1-13,15-16,27H,14H2,(H,28,29,31).
What are the key properties of N-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide?
N-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide has a molecular weight of 518.36 g/mol, XLogP of 6.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide is sourced from PubChem (CID 141368495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).