4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione

C20H23N3O4 — CID 72905468

IUPAC4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)CN(CC(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)C(=O)c2ccccc21
InChIInChI=1S/C20H23N3O4/c1-21-15-5-3-2-4-12(15)20(26)23(10-18(21)24)11-19(25)22-8-13-14(9-22)17-7-6-16(13)27-17/h2-5,13-14,16-17H,6-11H2,1H3/t13-,14+,16+,17-
InChIKeyNZKNZSAQMGWJJW-ULAZLLGUSA-N
MW369.42 g/mol
LogP0.74
Rot. Bonds2

About 4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione

4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione (PubChem CID 72905468) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
PubChem CID72905468
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)CN(CC(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)C(=O)c2ccccc21
InChIInChI=1S/C20H23N3O4/c1-21-15-5-3-2-4-12(15)20(26)23(10-18(21)24)11-19(25)22-8-13-14(9-22)17-7-6-16(13)27-17/h2-5,13-14,16-17H,6-11H2,1H3/t13-,14+,16+,17-
InChIKeyNZKNZSAQMGWJJW-ULAZLLGUSA-N
XLogP0.74
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione (CID 72905468) is 4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione is CN1C(=O)CN(CC(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)C(=O)c2ccccc21.
What is the InChIKey of 4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione?
The InChIKey is NZKNZSAQMGWJJW-ULAZLLGUSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-21-15-5-3-2-4-12(15)20(26)23(10-18(21)24)11-19(25)22-8-13-14(9-22)17-7-6-16(13)27-17/h2-5,13-14,16-17H,6-11H2,1H3/t13-,14+,16+,17-.
What are the key properties of 4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione?
4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione has a molecular weight of 369.42 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 72905468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).