1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone

C17H25N3O — CID 119738117

IUPAC1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone
SMILESCC1CN(C)c2ccccc2N(C(=O)CC2CCCN2)C1
InChIInChI=1S/C17H25N3O/c1-13-11-19(2)15-7-3-4-8-16(15)20(12-13)17(21)10-14-6-5-9-18-14/h3-4,7-8,13-14,18H,5-6,9-12H2,1-2H3
InChIKeyJPMWWSLNXWLPIQ-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.25
Rot. Bonds2

About 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone

1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone (PubChem CID 119738117) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone
PubChem CID119738117
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone
SMILESCC1CN(C)c2ccccc2N(C(=O)CC2CCCN2)C1
InChIInChI=1S/C17H25N3O/c1-13-11-19(2)15-7-3-4-8-16(15)20(12-13)17(21)10-14-6-5-9-18-14/h3-4,7-8,13-14,18H,5-6,9-12H2,1-2H3
InChIKeyJPMWWSLNXWLPIQ-UHFFFAOYSA-N
XLogP2.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119733429
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride
CID 119738106
1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one
CID 119738115
2-pyrrolidin-2-yl-1-spiro[2H-indole-3,1'-cyclopropane]-1-ylethanone;hydrochloride
CID 119791586
1-(2-methyl-2,3-dihydroindol-1-yl)-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119669450
1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one
CID 96509929
1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119891418
1-(2-methyl-4-phenylpyrrolidin-1-yl)-2-pyrrolidin-2-ylethanone
CID 119790957
1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one
CID 71873436
1-phenyl-2-pyrrolidin-2-ylethanone
CID 14176779
(2S)-1-(2-pyrrolidin-2-ylacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 61365066
1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one
CID 124574353

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone?
The IUPAC name of 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone (CID 119738117) is 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone.
What is the SMILES notation for 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone?
The canonical SMILES for 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone is CC1CN(C)c2ccccc2N(C(=O)CC2CCCN2)C1.
What is the InChIKey of 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone?
The InChIKey is JPMWWSLNXWLPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-13-11-19(2)15-7-3-4-8-16(15)20(12-13)17(21)10-14-6-5-9-18-14/h3-4,7-8,13-14,18H,5-6,9-12H2,1-2H3.
What are the key properties of 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone?
1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone has a molecular weight of 287.41 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 119738117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).