(3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione

C13H16N2O3 — CID 125441566

IUPAC(3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCC[C@H]1C(=O)Nc2ccc(OC)cc2C(=O)N1C
InChIInChI=1S/C13H16N2O3/c1-4-11-12(16)14-10-6-5-8(18-3)7-9(10)13(17)15(11)2/h5-7,11H,4H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKeyPJXCQRDFPNXOLJ-NSHDSACASA-N
MW248.28 g/mol
LogP1.50
Rot. Bonds2

About (3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione

(3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 125441566) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID125441566
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCC[C@H]1C(=O)Nc2ccc(OC)cc2C(=O)N1C
InChIInChI=1S/C13H16N2O3/c1-4-11-12(16)14-10-6-5-8(18-3)7-9(10)13(17)15(11)2/h5-7,11H,4H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKeyPJXCQRDFPNXOLJ-NSHDSACASA-N
XLogP1.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione with MolForge

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Related Compounds

(3R)-3,7-diethyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 125440790
(3R)-3-ethyl-4-methyl-8-(2H-tetrazol-5-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 125439469
3-[bis(methylsulfanyl)methylidene]-5-methoxy-1H-indol-2-one
CID 86173525
2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3-methyl-4-oxo-1,2-dihydroquinazolin-6-yl]methyl]-3-methyl-1,2-dihydroquinazolin-4-one
CID 11017075
3-butyl-5-methoxy-1,3-dihydroindol-2-one
CID 103846259
3-ethyl-4-methyl-2-oxo-1,3-dihydroquinoxaline-6-carboxylic acid
CID 82790655
4-ethyl-6-methoxy-3,4-dihydro-1H-quinazolin-2-one
CID 105458950
3-ethyl-6-fluoro-4-(4-methoxybenzoyl)-1,3-dihydroquinoxalin-2-one
CID 69240178
4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione
CID 66067035
3-ethyl-4-[(4-methoxyphenyl)methyl]-1,3-dihydroquinoxalin-2-one
CID 71173465
4-ethyl-6-methoxy-1,4-dihydro-3,1-benzoxazin-2-one
CID 13260479
1-[(2,4-dimethoxyphenyl)methyl]-6-ethylpiperazine-2,5-dione
CID 64971367

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (CID 125441566) is (3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione is CC[C@H]1C(=O)Nc2ccc(OC)cc2C(=O)N1C.
What is the InChIKey of (3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is PJXCQRDFPNXOLJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O3/c1-4-11-12(16)14-10-6-5-8(18-3)7-9(10)13(17)15(11)2/h5-7,11H,4H2,1-3H3,(H,14,16)/t11-/m0/s1.
What are the key properties of (3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
(3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 248.28 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 125441566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).