7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C14H17N3O3 — CID 61273189

IUPAC7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESNC(c1ccc2c(c1)NC(=O)CC(=O)N2)C1CCOC1
InChIInChI=1S/C14H17N3O3/c15-14(9-3-4-20-7-9)8-1-2-10-11(5-8)17-13(19)6-12(18)16-10/h1-2,5,9,14H,3-4,6-7,15H2,(H,16,18)(H,17,19)
InChIKeyDKJXWQATRDTQNV-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.00
Rot. Bonds2

About 7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione

7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 61273189) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID61273189
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESNC(c1ccc2c(c1)NC(=O)CC(=O)N2)C1CCOC1
InChIInChI=1S/C14H17N3O3/c15-14(9-3-4-20-7-9)8-1-2-10-11(5-8)17-13(19)6-12(18)16-10/h1-2,5,9,14H,3-4,6-7,15H2,(H,16,18)(H,17,19)
InChIKeyDKJXWQATRDTQNV-UHFFFAOYSA-N
XLogP1.00
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.00
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(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61270850
(3,4-dichlorophenyl)-(oxolan-3-yl)methanamine
CID 61273204
6-[amino(oxan-4-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
CID 82009563
7-[chloro(cyclopentyl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 61085972
(4-methylphenyl)-(oxolan-3-yl)methanamine
CID 61271786
(3,4-dimethoxyphenyl)-(oxolan-3-yl)methanamine
CID 61271784
7-[amino(furan-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 43464418
7-(1-chloro-2-cyclopropylpropyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 83147844
(3-methylphenyl)-(oxolan-3-yl)methanamine
CID 63564750
7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 43464423
7-[amino(cyclopentyl)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82500531
molecular hydrogen;7-propan-2-yl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 176993371

Frequently Asked Questions

What is the IUPAC name of 7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 61273189) is 7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is NC(c1ccc2c(c1)NC(=O)CC(=O)N2)C1CCOC1.
What is the InChIKey of 7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is DKJXWQATRDTQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-14(9-3-4-20-7-9)8-1-2-10-11(5-8)17-13(19)6-12(18)16-10/h1-2,5,9,14H,3-4,6-7,15H2,(H,16,18)(H,17,19).
What are the key properties of 7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 275.31 g/mol, XLogP of 1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[amino(oxolan-3-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 61273189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).