5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C20H20BrN3O4 — CID 42921552

IUPAC5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)CNc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H20BrN3O4/c1-12-8-19(25)23-14-4-2-3-5-16(14)24(12)20(26)11-22-15-10-18-17(9-13(15)21)27-6-7-28-18/h2-5,9-10,12,22H,6-8,11H2,1H3,(H,23,25)
InChIKeyWFGWOKZNMKGWKQ-UHFFFAOYSA-N
MW446.30 g/mol
LogP3.40
Rot. Bonds3

About 5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 42921552) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is 5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID42921552
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Name5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)CNc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H20BrN3O4/c1-12-8-19(25)23-14-4-2-3-5-16(14)24(12)20(26)11-22-15-10-18-17(9-13(15)21)27-6-7-28-18/h2-5,9-10,12,22H,6-8,11H2,1H3,(H,23,25)
InChIKeyWFGWOKZNMKGWKQ-UHFFFAOYSA-N
XLogP3.40
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 42921552) is 5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC1CC(=O)Nc2ccccc2N1C(=O)CNc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is WFGWOKZNMKGWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-12-8-19(25)23-14-4-2-3-5-16(14)24(12)20(26)11-22-15-10-18-17(9-13(15)21)27-6-7-28-18/h2-5,9-10,12,22H,6-8,11H2,1H3,(H,23,25).
What are the key properties of 5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 446.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 42921552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).