7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C14H12BrN3O3 — CID 43464423

IUPAC7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESNC(c1ccc2c(c1)NC(=O)CC(=O)N2)c1ccc(Br)o1
InChIInChI=1S/C14H12BrN3O3/c15-11-4-3-10(21-11)14(16)7-1-2-8-9(5-7)18-13(20)6-12(19)17-8/h1-5,14H,6,16H2,(H,17,19)(H,18,20)
InChIKeyYIOSINCKXUNYLZ-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.37
Rot. Bonds2

About 7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione

7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 43464423) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID43464423
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESNC(c1ccc2c(c1)NC(=O)CC(=O)N2)c1ccc(Br)o1
InChIInChI=1S/C14H12BrN3O3/c15-11-4-3-10(21-11)14(16)7-1-2-8-9(5-7)18-13(20)6-12(19)17-8/h1-5,14H,6,16H2,(H,17,19)(H,18,20)
InChIKeyYIOSINCKXUNYLZ-UHFFFAOYSA-N
XLogP2.37
TPSA97.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[amino-(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 43464148
7-[amino-(5-bromofuran-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43464756
7-[amino(furan-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 43464418
5-[amino-(5-ethylfuran-2-yl)methyl]-1,3-dihydroindol-2-one
CID 79095790
7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 61095893
molecular hydrogen;7-propan-2-yl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 176993371
6-[bromo-(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096119
7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 61273189
5-[amino-(2-bromophenyl)methyl]-1,3-dihydroindol-2-one
CID 43197937
(5-bromofuran-2-yl)-(4-chloro-3-fluorophenyl)methanamine
CID 107998826
7-[furan-2-yl(hydroxy)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 61086743
5-[amino(bromo)methyl]-1,3-dihydroindol-2-one
CID 116947599

Frequently Asked Questions

What is the IUPAC name of 7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 43464423) is 7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is NC(c1ccc2c(c1)NC(=O)CC(=O)N2)c1ccc(Br)o1.
What is the InChIKey of 7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is YIOSINCKXUNYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c15-11-4-3-10(21-11)14(16)7-1-2-8-9(5-7)18-13(20)6-12(19)17-8/h1-5,14H,6,16H2,(H,17,19)(H,18,20).
What are the key properties of 7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 350.17 g/mol, XLogP of 2.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 43464423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).