1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone

C19H27N3O2 — CID 97053281

IUPAC1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC[C@H]1CN(C)c2ccccc2CN1C(=O)[C@@H]1CCN(C(C)=O)C1
InChIInChI=1S/C19H27N3O2/c1-4-17-13-20(3)18-8-6-5-7-15(18)12-22(17)19(24)16-9-10-21(11-16)14(2)23/h5-8,16-17H,4,9-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyXBKYYTHNLULUTN-SJORKVTESA-N
MW329.44 g/mol
LogP2.11
Rot. Bonds2

About 1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone

1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 97053281) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone
PubChem CID97053281
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC[C@H]1CN(C)c2ccccc2CN1C(=O)[C@@H]1CCN(C(C)=O)C1
InChIInChI=1S/C19H27N3O2/c1-4-17-13-20(3)18-8-6-5-7-15(18)12-22(17)19(24)16-9-10-21(11-16)14(2)23/h5-8,16-17H,4,9-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyXBKYYTHNLULUTN-SJORKVTESA-N
XLogP2.11
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one
CID 124777577
(5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one
CID 124725710
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(oxolan-2-yl)methanone
CID 71972375
(5R)-5-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one
CID 71921911
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone
CID 71921912
1-cyclopropyl-3-[2-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]urea
CID 97053886
[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 96537687
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 71921913
1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one
CID 97027113
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1,2-oxazol-3-yl)methanone
CID 71921917
N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide
CID 96537682
3-ethyl-1-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 146130096

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone (CID 97053281) is 1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone is CC[C@H]1CN(C)c2ccccc2CN1C(=O)[C@@H]1CCN(C(C)=O)C1.
What is the InChIKey of 1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone?
The InChIKey is XBKYYTHNLULUTN-SJORKVTESA-N. The full InChI is InChI=1S/C19H27N3O2/c1-4-17-13-20(3)18-8-6-5-7-15(18)12-22(17)19(24)16-9-10-21(11-16)14(2)23/h5-8,16-17H,4,9-13H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of 1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone?
1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 329.44 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97053281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).