(6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C18H23N3O2 — CID 46960137

IUPAC(6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESO=C1[C@@H]2CCCN2C(=O)c2ccccc2N1CCN1CCCC1
InChIInChI=1S/C18H23N3O2/c22-17-14-6-1-2-7-15(14)21(13-12-19-9-3-4-10-19)18(23)16-8-5-11-20(16)17/h1-2,6-7,16H,3-5,8-13H2/t16-/m0/s1
InChIKeyWUZLHSNEFISDKW-INIZCTEOSA-N
MW313.40 g/mol
LogP1.73
Rot. Bonds3

About (6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 46960137) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID46960137
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESO=C1[C@@H]2CCCN2C(=O)c2ccccc2N1CCN1CCCC1
InChIInChI=1S/C18H23N3O2/c22-17-14-6-1-2-7-15(14)21(13-12-19-9-3-4-10-19)18(23)16-8-5-11-20(16)17/h1-2,6-7,16H,3-5,8-13H2/t16-/m0/s1
InChIKeyWUZLHSNEFISDKW-INIZCTEOSA-N
XLogP1.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 46960137) is (6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is O=C1[C@@H]2CCCN2C(=O)c2ccccc2N1CCN1CCCC1.
What is the InChIKey of (6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is WUZLHSNEFISDKW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N3O2/c22-17-14-6-1-2-7-15(14)21(13-12-19-9-3-4-10-19)18(23)16-8-5-11-20(16)17/h1-2,6-7,16H,3-5,8-13H2/t16-/m0/s1.
What are the key properties of (6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 313.40 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 46960137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).