1,5-diethyl-6-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione

C14H20N2O2 — CID 139224653

IUPAC1,5-diethyl-6-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione
SMILESCCN1CCCN(CC)C2=C(C)C(=O)C(=O)C=C21
InChIInChI=1S/C14H20N2O2/c1-4-15-7-6-8-16(5-2)13-10(3)14(18)12(17)9-11(13)15/h9H,4-8H2,1-3H3
InChIKeyNFBZZDYHGFNYCJ-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.34
Rot. Bonds2

About 1,5-diethyl-6-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione

1,5-diethyl-6-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione (PubChem CID 139224653) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1,5-diethyl-6-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione.

Molecular Properties

Compound Name1,5-diethyl-6-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione
PubChem CID139224653
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1,5-diethyl-6-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione
SMILESCCN1CCCN(CC)C2=C(C)C(=O)C(=O)C=C21
InChIInChI=1S/C14H20N2O2/c1-4-15-7-6-8-16(5-2)13-10(3)14(18)12(17)9-11(13)15/h9H,4-8H2,1-3H3
InChIKeyNFBZZDYHGFNYCJ-UHFFFAOYSA-N
XLogP1.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

CID 14974917
CID 14974917
CID 139224649
CID 139224649
CID 139224650
CID 139224650
CID 139224652
CID 139224652
CID 10922006
CID 10922006
CID 10878651
CID 10878651
CID 102588948
CID 102588948

Frequently Asked Questions

What is the IUPAC name of 1,5-diethyl-6-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione?
The IUPAC name of 1,5-diethyl-6-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione (CID 139224653) is 1,5-diethyl-6-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione.
What is the SMILES notation for 1,5-diethyl-6-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione?
The canonical SMILES for 1,5-diethyl-6-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione is CCN1CCCN(CC)C2=C(C)C(=O)C(=O)C=C21.
What is the InChIKey of 1,5-diethyl-6-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione?
The InChIKey is NFBZZDYHGFNYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-15-7-6-8-16(5-2)13-10(3)14(18)12(17)9-11(13)15/h9H,4-8H2,1-3H3.
What are the key properties of 1,5-diethyl-6-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione?
1,5-diethyl-6-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione has a molecular weight of 248.33 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethyl-6-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7,8-dione is sourced from PubChem (CID 139224653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).