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

C14H13N3O3 — CID 43464418

IUPAC7-[amino(furan-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESNC(c1ccc2c(c1)NC(=O)CC(=O)N2)c1ccco1
InChIInChI=1S/C14H13N3O3/c15-14(11-2-1-5-20-11)8-3-4-9-10(6-8)17-13(19)7-12(18)16-9/h1-6,14H,7,15H2,(H,16,18)(H,17,19)
InChIKeyLVVVLAQMWUURFL-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.61
Rot. Bonds2

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

7-[amino(furan-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 43464418) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 7-[amino(furan-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[amino(furan-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID43464418
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name7-[amino(furan-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESNC(c1ccc2c(c1)NC(=O)CC(=O)N2)c1ccco1
InChIInChI=1S/C14H13N3O3/c15-14(11-2-1-5-20-11)8-3-4-9-10(6-8)17-13(19)7-12(18)16-9/h1-6,14H,7,15H2,(H,16,18)(H,17,19)
InChIKeyLVVVLAQMWUURFL-UHFFFAOYSA-N
XLogP1.61
TPSA97.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.61
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

7-[furan-2-yl(hydroxy)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 61086743
7-[furan-2-yl(methylamino)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 43483117
7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 43464423
molecular hydrogen;7-propan-2-yl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 176993371
7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 61273189
6-[furan-2-yl(hydroxy)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61086798
5-[amino-(5-ethylfuran-2-yl)methyl]-1,3-dihydroindol-2-one
CID 79095790
5-[amino(naphthalen-2-yl)methyl]-1,3-dihydroindol-2-one
CID 43824898
7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61085451
5-[amino-[3-(methylamino)phenyl]methyl]-1,3-dihydroindol-2-one
CID 116936683
7-[chloro(cyclopentyl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 61085972
(4-chloro-3-fluorophenyl)-(furan-2-yl)methanamine
CID 107993178

Frequently Asked Questions

What is the IUPAC name of 7-[amino(furan-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[amino(furan-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 43464418) is 7-[amino(furan-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[amino(furan-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[amino(furan-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is NC(c1ccc2c(c1)NC(=O)CC(=O)N2)c1ccco1.
What is the InChIKey of 7-[amino(furan-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is LVVVLAQMWUURFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c15-14(11-2-1-5-20-11)8-3-4-9-10(6-8)17-13(19)7-12(18)16-9/h1-6,14H,7,15H2,(H,16,18)(H,17,19).
What are the key properties of 7-[amino(furan-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
7-[amino(furan-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 271.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[amino(furan-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 43464418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).