5-(4,8a-dihydro-3aH-furo[3,2-b]azepin-2-yl)imidazolidine-2,4-dione;7-bromo-6-methoxy-2-methyl-3H-isoindol-1-one

About 5-(4,8a-dihydro-3aH-furo[3,2-b]azepin-2-yl)imidazolidine-2,4-dione;7-bromo-6-methoxy-2-methyl-3H-isoindol-1-one

5-(4,8a-dihydro-3aH-furo[3,2-b]azepin-2-yl)imidazolidine-2,4-dione;7-bromo-6-methoxy-2-methyl-3H-isoindol-1-one (PubChem CID 143990490) has the molecular formula C21H21BrN4O5 and a molecular weight of 489.33 g/mol. Its IUPAC name is 5-(4,8a-dihydro-3aH-furo[3,2-b]azepin-2-yl)imidazolidine-2,4-dione;7-bromo-6-methoxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name	5-(4,8a-dihydro-3aH-furo[3,2-b]azepin-2-yl)imidazolidine-2,4-dione;7-bromo-6-methoxy-2-methyl-3H-isoindol-1-one
PubChem CID	143990490
Molecular Formula	C21H21BrN4O5
Molecular Weight	489.33 g/mol
Exact Mass	488.07
IUPAC Name	5-(4,8a-dihydro-3aH-furo[3,2-b]azepin-2-yl)imidazolidine-2,4-dione;7-bromo-6-methoxy-2-methyl-3H-isoindol-1-one
SMILES	COc1ccc2c(c1Br)C(=O)N(C)C2.O=C1NC(=O)C(C2=CC3NC=CC=CC3O2)N1
InChI	InChI=1S/C11H11N3O3.C10H10BrNO2/c15-10-9(13-11(16)14-10)8-5-6-7(17-8)3-1-2-4-12-6;1-12-5-6-3-4-7(14-2)9(11)8(6)10(12)13/h1-7,9,12H,(H2,13,14,15,16);3-4H,5H2,1-2H3
InChIKey	XWIOBGOQVBGBAT-UHFFFAOYSA-N
XLogP	1.56
TPSA	109.00 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.33
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-(4,8a-dihydro-3aH-furo[3,2-b]azepin-2-yl)imidazolidine-2,4-dione;7-bromo-6-methoxy-2-methyl-3H-isoindol-1-one?

The IUPAC name of 5-(4,8a-dihydro-3aH-furo[3,2-b]azepin-2-yl)imidazolidine-2,4-dione;7-bromo-6-methoxy-2-methyl-3H-isoindol-1-one (CID 143990490) is 5-(4,8a-dihydro-3aH-furo[3,2-b]azepin-2-yl)imidazolidine-2,4-dione;7-bromo-6-methoxy-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 5-(4,8a-dihydro-3aH-furo[3,2-b]azepin-2-yl)imidazolidine-2,4-dione;7-bromo-6-methoxy-2-methyl-3H-isoindol-1-one?

The canonical SMILES for 5-(4,8a-dihydro-3aH-furo[3,2-b]azepin-2-yl)imidazolidine-2,4-dione;7-bromo-6-methoxy-2-methyl-3H-isoindol-1-one is COc1ccc2c(c1Br)C(=O)N(C)C2.O=C1NC(=O)C(C2=CC3NC=CC=CC3O2)N1.

What is the InChIKey of 5-(4,8a-dihydro-3aH-furo[3,2-b]azepin-2-yl)imidazolidine-2,4-dione;7-bromo-6-methoxy-2-methyl-3H-isoindol-1-one?

The InChIKey is XWIOBGOQVBGBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3.C10H10BrNO2/c15-10-9(13-11(16)14-10)8-5-6-7(17-8)3-1-2-4-12-6;1-12-5-6-3-4-7(14-2)9(11)8(6)10(12)13/h1-7,9,12H,(H2,13,14,15,16);3-4H,5H2,1-2H3.

What are the key properties of 5-(4,8a-dihydro-3aH-furo[3,2-b]azepin-2-yl)imidazolidine-2,4-dione;7-bromo-6-methoxy-2-methyl-3H-isoindol-1-one?

5-(4,8a-dihydro-3aH-furo[3,2-b]azepin-2-yl)imidazolidine-2,4-dione;7-bromo-6-methoxy-2-methyl-3H-isoindol-1-one has a molecular weight of 489.33 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,8a-dihydro-3aH-furo[3,2-b]azepin-2-yl)imidazolidine-2,4-dione;7-bromo-6-methoxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 143990490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).