4-(phthalimidoacetyl)-2,3,3a,4,9,10a-hexahydrobenzo[b]cyclopenta[e][1,4]diazepin-10(1H)-one

HCID 18940541

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1Nc2ccccc2N(C(=O)CN2C(=O)c3ccccc3C2=O)C2CCCC12
InChIKey: BGZYPBKRUCAJLT-UHFFFAOYSA-N
Molecular formula: C22H19N3O4
Average molar mass: 389.4 g/mol
Monoisotopic mass: 389.1375561

Names & identifiers

Preferred name: 4-(phthalimidoacetyl)-2,3,3a,4,9,10a-hexahydrobenzo[b]cyclopenta[e][1,4]diazepin-10(1H)-one
IUPAC: 2-[2-oxo-2-(4-oxo-1,2,3,3a,5,10a-hexahydrocyclopenta[b][1,5]benzodiazepin-10-yl)ethyl]isoindole-1,3-dione

Names & synonyms

SCHEMBL7502410BGZYPBKRUCAJLT-UHFFFAOYSA-N4-(phthalimidoacetyl)-2,3,3a,4,9,10a-hexahydrobenzo[b]cyclopenta[e][1,4]diazepin-10(1H)-one

Database identifiers

PubChem CID: 18940541

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 86.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 29
Formal charge: 0
Complexity: 714

Related reactions

7 records

New reaction record

HRID 356169As reactantuspto-grants-1998_11

HRID 356173As reactantuspto-grants-1998_11

HRID 356202As productuspto-grants-1998_11

HRID 799180As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1118673As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1144831As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1545488As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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