2-ethyl-3-hydroxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione

C20H20N2O3 — CID 134525086

IUPAC2-ethyl-3-hydroxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione
SMILESCCc1cc2c(cc1O)N(C)C(=O)C1Cc3ccccc3CN1C2=O
InChIInChI=1S/C20H20N2O3/c1-3-12-8-15-16(10-18(12)23)21(2)20(25)17-9-13-6-4-5-7-14(13)11-22(17)19(15)24/h4-8,10,17,23H,3,9,11H2,1-2H3
InChIKeyZKWNSUNVJQKWOD-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.50
Rot. Bonds1

About 2-ethyl-3-hydroxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione

2-ethyl-3-hydroxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione (PubChem CID 134525086) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-ethyl-3-hydroxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione.

Molecular Properties

Compound Name2-ethyl-3-hydroxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione
PubChem CID134525086
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-ethyl-3-hydroxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione
SMILESCCc1cc2c(cc1O)N(C)C(=O)C1Cc3ccccc3CN1C2=O
InChIInChI=1S/C20H20N2O3/c1-3-12-8-15-16(10-18(12)23)21(2)20(25)17-9-13-6-4-5-7-14(13)11-22(17)19(15)24/h4-8,10,17,23H,3,9,11H2,1-2H3
InChIKeyZKWNSUNVJQKWOD-UHFFFAOYSA-N
XLogP2.50
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hydroxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione?
The IUPAC name of 2-ethyl-3-hydroxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione (CID 134525086) is 2-ethyl-3-hydroxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione.
What is the SMILES notation for 2-ethyl-3-hydroxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione?
The canonical SMILES for 2-ethyl-3-hydroxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione is CCc1cc2c(cc1O)N(C)C(=O)C1Cc3ccccc3CN1C2=O.
What is the InChIKey of 2-ethyl-3-hydroxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione?
The InChIKey is ZKWNSUNVJQKWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-12-8-15-16(10-18(12)23)21(2)20(25)17-9-13-6-4-5-7-14(13)11-22(17)19(15)24/h4-8,10,17,23H,3,9,11H2,1-2H3.
What are the key properties of 2-ethyl-3-hydroxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione?
2-ethyl-3-hydroxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione has a molecular weight of 336.39 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hydroxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione is sourced from PubChem (CID 134525086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).