ethyl 3-(7-iodo-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate

C20H19IN2O4 — CID 10743262

IUPACethyl 3-(7-iodo-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)c2cc(I)ccc2NC(=O)C1c1ccccc1
InChIInChI=1S/C20H19IN2O4/c1-2-27-17(24)10-11-23-18(13-6-4-3-5-7-13)19(25)22-16-9-8-14(21)12-15(16)20(23)26/h3-9,12,18H,2,10-11H2,1H3,(H,22,25)
InChIKeyQTVUXBHVXKKQSI-UHFFFAOYSA-N
MW478.29 g/mol
LogP3.38
Rot. Bonds5

About ethyl 3-(7-iodo-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate

ethyl 3-(7-iodo-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate (PubChem CID 10743262) has the molecular formula C20H19IN2O4 and a molecular weight of 478.29 g/mol. Its IUPAC name is ethyl 3-(7-iodo-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(7-iodo-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate
PubChem CID10743262
Molecular FormulaC20H19IN2O4
Molecular Weight478.29 g/mol
Exact Mass478.04
IUPAC Nameethyl 3-(7-iodo-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)c2cc(I)ccc2NC(=O)C1c1ccccc1
InChIInChI=1S/C20H19IN2O4/c1-2-27-17(24)10-11-23-18(13-6-4-3-5-7-13)19(25)22-16-9-8-14(21)12-15(16)20(23)26/h3-9,12,18H,2,10-11H2,1H3,(H,22,25)
InChIKeyQTVUXBHVXKKQSI-UHFFFAOYSA-N
XLogP3.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
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 ethyl 3-(7-iodo-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate?
The IUPAC name of ethyl 3-(7-iodo-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate (CID 10743262) is ethyl 3-(7-iodo-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(7-iodo-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate?
The canonical SMILES for ethyl 3-(7-iodo-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate is CCOC(=O)CCN1C(=O)c2cc(I)ccc2NC(=O)C1c1ccccc1.
What is the InChIKey of ethyl 3-(7-iodo-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate?
The InChIKey is QTVUXBHVXKKQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN2O4/c1-2-27-17(24)10-11-23-18(13-6-4-3-5-7-13)19(25)22-16-9-8-14(21)12-15(16)20(23)26/h3-9,12,18H,2,10-11H2,1H3,(H,22,25).
What are the key properties of ethyl 3-(7-iodo-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate?
ethyl 3-(7-iodo-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate has a molecular weight of 478.29 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-iodo-2,5-dioxo-3-phenyl-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate is sourced from PubChem (CID 10743262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).