11b-[(4-bromophenyl)methyl]-9,11-dimethoxy-6,7-dihydro-[1,4,2]dioxazino[3,2-a]isoquinoline-2,3-dione

C20H18BrNO6 — CID 140577221

IUPAC11b-[(4-bromophenyl)methyl]-9,11-dimethoxy-6,7-dihydro-[1,4,2]dioxazino[3,2-a]isoquinoline-2,3-dione
SMILESCOc1cc2c(c(OC)c1)C1(Cc3ccc(Br)cc3)OC(=O)C(=O)ON1CC2
InChIInChI=1S/C20H18BrNO6/c1-25-15-9-13-7-8-22-20(17(13)16(10-15)26-2,27-18(23)19(24)28-22)11-12-3-5-14(21)6-4-12/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyLZKZMAKLQQZXMK-UHFFFAOYSA-N
MW448.27 g/mol
LogP2.73
Rot. Bonds4

About 11b-[(4-bromophenyl)methyl]-9,11-dimethoxy-6,7-dihydro-[1,4,2]dioxazino[3,2-a]isoquinoline-2,3-dione

11b-[(4-bromophenyl)methyl]-9,11-dimethoxy-6,7-dihydro-[1,4,2]dioxazino[3,2-a]isoquinoline-2,3-dione (PubChem CID 140577221) has the molecular formula C20H18BrNO6 and a molecular weight of 448.27 g/mol. Its IUPAC name is 11b-[(4-bromophenyl)methyl]-9,11-dimethoxy-6,7-dihydro-[1,4,2]dioxazino[3,2-a]isoquinoline-2,3-dione.

Molecular Properties

Compound Name11b-[(4-bromophenyl)methyl]-9,11-dimethoxy-6,7-dihydro-[1,4,2]dioxazino[3,2-a]isoquinoline-2,3-dione
PubChem CID140577221
Molecular FormulaC20H18BrNO6
Molecular Weight448.27 g/mol
Exact Mass447.03
IUPAC Name11b-[(4-bromophenyl)methyl]-9,11-dimethoxy-6,7-dihydro-[1,4,2]dioxazino[3,2-a]isoquinoline-2,3-dione
SMILESCOc1cc2c(c(OC)c1)C1(Cc3ccc(Br)cc3)OC(=O)C(=O)ON1CC2
InChIInChI=1S/C20H18BrNO6/c1-25-15-9-13-7-8-22-20(17(13)16(10-15)26-2,27-18(23)19(24)28-22)11-12-3-5-14(21)6-4-12/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyLZKZMAKLQQZXMK-UHFFFAOYSA-N
XLogP2.73
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11b-[(4-bromophenyl)methyl]-9,11-dimethoxy-6,7-dihydro-[1,4,2]dioxazino[3,2-a]isoquinoline-2,3-dione?
The IUPAC name of 11b-[(4-bromophenyl)methyl]-9,11-dimethoxy-6,7-dihydro-[1,4,2]dioxazino[3,2-a]isoquinoline-2,3-dione (CID 140577221) is 11b-[(4-bromophenyl)methyl]-9,11-dimethoxy-6,7-dihydro-[1,4,2]dioxazino[3,2-a]isoquinoline-2,3-dione.
What is the SMILES notation for 11b-[(4-bromophenyl)methyl]-9,11-dimethoxy-6,7-dihydro-[1,4,2]dioxazino[3,2-a]isoquinoline-2,3-dione?
The canonical SMILES for 11b-[(4-bromophenyl)methyl]-9,11-dimethoxy-6,7-dihydro-[1,4,2]dioxazino[3,2-a]isoquinoline-2,3-dione is COc1cc2c(c(OC)c1)C1(Cc3ccc(Br)cc3)OC(=O)C(=O)ON1CC2.
What is the InChIKey of 11b-[(4-bromophenyl)methyl]-9,11-dimethoxy-6,7-dihydro-[1,4,2]dioxazino[3,2-a]isoquinoline-2,3-dione?
The InChIKey is LZKZMAKLQQZXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO6/c1-25-15-9-13-7-8-22-20(17(13)16(10-15)26-2,27-18(23)19(24)28-22)11-12-3-5-14(21)6-4-12/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of 11b-[(4-bromophenyl)methyl]-9,11-dimethoxy-6,7-dihydro-[1,4,2]dioxazino[3,2-a]isoquinoline-2,3-dione?
11b-[(4-bromophenyl)methyl]-9,11-dimethoxy-6,7-dihydro-[1,4,2]dioxazino[3,2-a]isoquinoline-2,3-dione has a molecular weight of 448.27 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11b-[(4-bromophenyl)methyl]-9,11-dimethoxy-6,7-dihydro-[1,4,2]dioxazino[3,2-a]isoquinoline-2,3-dione is sourced from PubChem (CID 140577221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).