1-amino-7-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C10H13N3O — CID 142044800

IUPAC1-amino-7-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCc1ccc2c(c1)NC(=O)CCN2N
InChIInChI=1S/C10H13N3O/c1-7-2-3-9-8(6-7)12-10(14)4-5-13(9)11/h2-3,6H,4-5,11H2,1H3,(H,12,14)
InChIKeyPKLHEFDSRRKPRG-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.02
Rot. Bonds

About 1-amino-7-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

1-amino-7-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 142044800) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-amino-7-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-amino-7-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID142044800
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name1-amino-7-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCc1ccc2c(c1)NC(=O)CCN2N
InChIInChI=1S/C10H13N3O/c1-7-2-3-9-8(6-7)12-10(14)4-5-13(9)11/h2-3,6H,4-5,11H2,1H3,(H,12,14)
InChIKeyPKLHEFDSRRKPRG-UHFFFAOYSA-N
XLogP1.02
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-5-propan-2-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 10443350
ethane;1-(2-fluoro-5-methylphenyl)-1,3-diazinane-2,4-dione
CID 167474708
7-bromo-8-fluoro-5-(4-methylphenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 116739781
3,3,4,7-tetramethyl-1H-quinoxalin-2-one
CID 79291288
1-(2-aminoethyl)-7-chloro-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84629565
1,3,7-trimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 115098473
1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84632876
1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 136511531
1-(1,6-dimethylindol-3-yl)-1,3-diazinane-2,4-dione
CID 154953984
1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione
CID 64962058
4-ethyl-3,3,7-trimethyl-1H-quinoxalin-2-one
CID 79291560
5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 56806254

Frequently Asked Questions

What is the IUPAC name of 1-amino-7-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 1-amino-7-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 142044800) is 1-amino-7-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-amino-7-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-amino-7-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is Cc1ccc2c(c1)NC(=O)CCN2N.
What is the InChIKey of 1-amino-7-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is PKLHEFDSRRKPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-7-2-3-9-8(6-7)12-10(14)4-5-13(9)11/h2-3,6H,4-5,11H2,1H3,(H,12,14).
What are the key properties of 1-amino-7-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
1-amino-7-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 191.23 g/mol, XLogP of 1.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 142044800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).