(3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C20H25N3O4 — CID 99870988

IUPAC(3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1N[C@H](CC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)C(=O)Nc2ccccc21
InChIInChI=1S/C20H25N3O4/c24-17(23-10-9-20(27)8-4-3-5-13(20)12-23)11-16-19(26)21-15-7-2-1-6-14(15)18(25)22-16/h1-2,6-7,13,16,27H,3-5,8-12H2,(H,21,26)(H,22,25)/t13-,16-,20-/m1/s1
InChIKeySDMWCRRCKPGDGU-OWDMVUQNSA-N
MW371.44 g/mol
LogP1.28
Rot. Bonds2

About (3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

(3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 99870988) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID99870988
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1N[C@H](CC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)C(=O)Nc2ccccc21
InChIInChI=1S/C20H25N3O4/c24-17(23-10-9-20(27)8-4-3-5-13(20)12-23)11-16-19(26)21-15-7-2-1-6-14(15)18(25)22-16/h1-2,6-7,13,16,27H,3-5,8-12H2,(H,21,26)(H,22,25)/t13-,16-,20-/m1/s1
InChIKeySDMWCRRCKPGDGU-OWDMVUQNSA-N
XLogP1.28
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 99870988) is (3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1N[C@H](CC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)C(=O)Nc2ccccc21.
What is the InChIKey of (3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is SDMWCRRCKPGDGU-OWDMVUQNSA-N. The full InChI is InChI=1S/C20H25N3O4/c24-17(23-10-9-20(27)8-4-3-5-13(20)12-23)11-16-19(26)21-15-7-2-1-6-14(15)18(25)22-16/h1-2,6-7,13,16,27H,3-5,8-12H2,(H,21,26)(H,22,25)/t13-,16-,20-/m1/s1.
What are the key properties of (3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
(3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 371.44 g/mol, XLogP of 1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 99870988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).