8-(pyrrolidin-1-ylmethyl)-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one

C17H19N3O — CID 45271138

IUPAC8-(pyrrolidin-1-ylmethyl)-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one
SMILESO=C1NCc2cc(CN3CCCC3)ccc2-n2cccc21
InChIInChI=1S/C17H19N3O/c21-17-16-4-3-9-20(16)15-6-5-13(10-14(15)11-18-17)12-19-7-1-2-8-19/h3-6,9-10H,1-2,7-8,11-12H2,(H,18,21)
InChIKeyWTJAUOXRTBSLBP-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.32
Rot. Bonds2

About 8-(pyrrolidin-1-ylmethyl)-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one

8-(pyrrolidin-1-ylmethyl)-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one (PubChem CID 45271138) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 8-(pyrrolidin-1-ylmethyl)-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one.

Molecular Properties

Compound Name8-(pyrrolidin-1-ylmethyl)-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one
PubChem CID45271138
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name8-(pyrrolidin-1-ylmethyl)-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one
SMILESO=C1NCc2cc(CN3CCCC3)ccc2-n2cccc21
InChIInChI=1S/C17H19N3O/c21-17-16-4-3-9-20(16)15-6-5-13(10-14(15)11-18-17)12-19-7-1-2-8-19/h3-6,9-10H,1-2,7-8,11-12H2,(H,18,21)
InChIKeyWTJAUOXRTBSLBP-UHFFFAOYSA-N
XLogP2.32
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(pyrrolidin-1-ylmethyl)-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one?
The IUPAC name of 8-(pyrrolidin-1-ylmethyl)-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one (CID 45271138) is 8-(pyrrolidin-1-ylmethyl)-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one.
What is the SMILES notation for 8-(pyrrolidin-1-ylmethyl)-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one?
The canonical SMILES for 8-(pyrrolidin-1-ylmethyl)-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one is O=C1NCc2cc(CN3CCCC3)ccc2-n2cccc21.
What is the InChIKey of 8-(pyrrolidin-1-ylmethyl)-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one?
The InChIKey is WTJAUOXRTBSLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c21-17-16-4-3-9-20(16)15-6-5-13(10-14(15)11-18-17)12-19-7-1-2-8-19/h3-6,9-10H,1-2,7-8,11-12H2,(H,18,21).
What are the key properties of 8-(pyrrolidin-1-ylmethyl)-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one?
8-(pyrrolidin-1-ylmethyl)-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one has a molecular weight of 281.36 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(pyrrolidin-1-ylmethyl)-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one is sourced from PubChem (CID 45271138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).