ethyl 3-(7-iodo-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl)butanoate

C18H23IN2O4 — CID 22905085

IUPACethyl 3-(7-iodo-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl)butanoate
SMILESCCOC(=O)CC(C)N1CC(=O)N(C(C)C)c2ccc(I)cc2C1=O
InChIInChI=1S/C18H23IN2O4/c1-5-25-17(23)8-12(4)20-10-16(22)21(11(2)3)15-7-6-13(19)9-14(15)18(20)24/h6-7,9,11-12H,5,8,10H2,1-4H3
InChIKeyJOYAYOZHHRYHKN-UHFFFAOYSA-N
MW458.30 g/mol
LogP2.83
Rot. Bonds5

About ethyl 3-(7-iodo-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl)butanoate

ethyl 3-(7-iodo-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl)butanoate (PubChem CID 22905085) has the molecular formula C18H23IN2O4 and a molecular weight of 458.30 g/mol. Its IUPAC name is ethyl 3-(7-iodo-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(7-iodo-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl)butanoate
PubChem CID22905085
Molecular FormulaC18H23IN2O4
Molecular Weight458.30 g/mol
Exact Mass458.07
IUPAC Nameethyl 3-(7-iodo-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl)butanoate
SMILESCCOC(=O)CC(C)N1CC(=O)N(C(C)C)c2ccc(I)cc2C1=O
InChIInChI=1S/C18H23IN2O4/c1-5-25-17(23)8-12(4)20-10-16(22)21(11(2)3)15-7-6-13(19)9-14(15)18(20)24/h6-7,9,11-12H,5,8,10H2,1-4H3
InChIKeyJOYAYOZHHRYHKN-UHFFFAOYSA-N
XLogP2.83
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
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-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl)butanoate?
The IUPAC name of ethyl 3-(7-iodo-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl)butanoate (CID 22905085) is ethyl 3-(7-iodo-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl)butanoate.
What is the SMILES notation for ethyl 3-(7-iodo-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl)butanoate?
The canonical SMILES for ethyl 3-(7-iodo-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl)butanoate is CCOC(=O)CC(C)N1CC(=O)N(C(C)C)c2ccc(I)cc2C1=O.
What is the InChIKey of ethyl 3-(7-iodo-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl)butanoate?
The InChIKey is JOYAYOZHHRYHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23IN2O4/c1-5-25-17(23)8-12(4)20-10-16(22)21(11(2)3)15-7-6-13(19)9-14(15)18(20)24/h6-7,9,11-12H,5,8,10H2,1-4H3.
What are the key properties of ethyl 3-(7-iodo-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl)butanoate?
ethyl 3-(7-iodo-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl)butanoate has a molecular weight of 458.30 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-iodo-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl)butanoate is sourced from PubChem (CID 22905085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).