6-[3-[5-(4-bromophenyl)furan-2-yl]-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]hexanamide

C22H24BrN3O5 — CID 3789259

IUPAC6-[3-[5-(4-bromophenyl)furan-2-yl]-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]hexanamide
SMILESCN1C(=O)C2ON(CCCCCC(N)=O)C(c3ccc(-c4ccc(Br)cc4)o3)C2C1=O
InChIInChI=1S/C22H24BrN3O5/c1-25-21(28)18-19(16-11-10-15(30-16)13-6-8-14(23)9-7-13)26(31-20(18)22(25)29)12-4-2-3-5-17(24)27/h6-11,18-20H,2-5,12H2,1H3,(H2,24,27)
InChIKeyUMQWMBVZRNFYGV-UHFFFAOYSA-N
MW490.35 g/mol
LogP3.03
Rot. Bonds8

About 6-[3-[5-(4-bromophenyl)furan-2-yl]-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]hexanamide

6-[3-[5-(4-bromophenyl)furan-2-yl]-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]hexanamide (PubChem CID 3789259) has the molecular formula C22H24BrN3O5 and a molecular weight of 490.35 g/mol. Its IUPAC name is 6-[3-[5-(4-bromophenyl)furan-2-yl]-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]hexanamide.

Molecular Properties

Compound Name6-[3-[5-(4-bromophenyl)furan-2-yl]-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]hexanamide
PubChem CID3789259
Molecular FormulaC22H24BrN3O5
Molecular Weight490.35 g/mol
Exact Mass489.09
IUPAC Name6-[3-[5-(4-bromophenyl)furan-2-yl]-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]hexanamide
SMILESCN1C(=O)C2ON(CCCCCC(N)=O)C(c3ccc(-c4ccc(Br)cc4)o3)C2C1=O
InChIInChI=1S/C22H24BrN3O5/c1-25-21(28)18-19(16-11-10-15(30-16)13-6-8-14(23)9-7-13)26(31-20(18)22(25)29)12-4-2-3-5-17(24)27/h6-11,18-20H,2-5,12H2,1H3,(H2,24,27)
InChIKeyUMQWMBVZRNFYGV-UHFFFAOYSA-N
XLogP3.03
TPSA106.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-(4-bromophenyl)furan-2-yl]-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]hexanamide?
The IUPAC name of 6-[3-[5-(4-bromophenyl)furan-2-yl]-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]hexanamide (CID 3789259) is 6-[3-[5-(4-bromophenyl)furan-2-yl]-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]hexanamide.
What is the SMILES notation for 6-[3-[5-(4-bromophenyl)furan-2-yl]-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]hexanamide?
The canonical SMILES for 6-[3-[5-(4-bromophenyl)furan-2-yl]-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]hexanamide is CN1C(=O)C2ON(CCCCCC(N)=O)C(c3ccc(-c4ccc(Br)cc4)o3)C2C1=O.
What is the InChIKey of 6-[3-[5-(4-bromophenyl)furan-2-yl]-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]hexanamide?
The InChIKey is UMQWMBVZRNFYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O5/c1-25-21(28)18-19(16-11-10-15(30-16)13-6-8-14(23)9-7-13)26(31-20(18)22(25)29)12-4-2-3-5-17(24)27/h6-11,18-20H,2-5,12H2,1H3,(H2,24,27).
What are the key properties of 6-[3-[5-(4-bromophenyl)furan-2-yl]-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]hexanamide?
6-[3-[5-(4-bromophenyl)furan-2-yl]-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]hexanamide has a molecular weight of 490.35 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[5-(4-bromophenyl)furan-2-yl]-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]hexanamide is sourced from PubChem (CID 3789259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).