1-(3-iodophenyl)-4-[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]pyrrolidin-2-one

C20H22IN3O3 — CID 144875681

IUPAC1-(3-iodophenyl)-4-[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]pyrrolidin-2-one
SMILESO=C(c1ncco1)N1CCCC(C2CC(=O)N(c3cccc(I)c3)C2)CC1
InChIInChI=1S/C20H22IN3O3/c21-16-4-1-5-17(12-16)24-13-15(11-18(24)25)14-3-2-8-23(9-6-14)20(26)19-22-7-10-27-19/h1,4-5,7,10,12,14-15H,2-3,6,8-9,11,13H2
InChIKeyMSUNVJKDQGIQFY-UHFFFAOYSA-N
MW479.32 g/mol
LogP3.57
Rot. Bonds3

About 1-(3-iodophenyl)-4-[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]pyrrolidin-2-one

1-(3-iodophenyl)-4-[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]pyrrolidin-2-one (PubChem CID 144875681) has the molecular formula C20H22IN3O3 and a molecular weight of 479.32 g/mol. Its IUPAC name is 1-(3-iodophenyl)-4-[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-iodophenyl)-4-[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]pyrrolidin-2-one
PubChem CID144875681
Molecular FormulaC20H22IN3O3
Molecular Weight479.32 g/mol
Exact Mass479.07
IUPAC Name1-(3-iodophenyl)-4-[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]pyrrolidin-2-one
SMILESO=C(c1ncco1)N1CCCC(C2CC(=O)N(c3cccc(I)c3)C2)CC1
InChIInChI=1S/C20H22IN3O3/c21-16-4-1-5-17(12-16)24-13-15(11-18(24)25)14-3-2-8-23(9-6-14)20(26)19-22-7-10-27-19/h1,4-5,7,10,12,14-15H,2-3,6,8-9,11,13H2
InChIKeyMSUNVJKDQGIQFY-UHFFFAOYSA-N
XLogP3.57
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 53.57
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 1-(3-iodophenyl)-4-[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-(3-iodophenyl)-4-[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]pyrrolidin-2-one (CID 144875681) is 1-(3-iodophenyl)-4-[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-iodophenyl)-4-[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-iodophenyl)-4-[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]pyrrolidin-2-one is O=C(c1ncco1)N1CCCC(C2CC(=O)N(c3cccc(I)c3)C2)CC1.
What is the InChIKey of 1-(3-iodophenyl)-4-[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]pyrrolidin-2-one?
The InChIKey is MSUNVJKDQGIQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3O3/c21-16-4-1-5-17(12-16)24-13-15(11-18(24)25)14-3-2-8-23(9-6-14)20(26)19-22-7-10-27-19/h1,4-5,7,10,12,14-15H,2-3,6,8-9,11,13H2.
What are the key properties of 1-(3-iodophenyl)-4-[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]pyrrolidin-2-one?
1-(3-iodophenyl)-4-[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]pyrrolidin-2-one has a molecular weight of 479.32 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)-4-[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 144875681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).