(3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C21H21N3O3 — CID 51834816

IUPAC(3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1N[C@H](CCC(=O)N2CCc3ccccc3C2)C(=O)Nc2ccccc21
InChIInChI=1S/C21H21N3O3/c25-19(24-12-11-14-5-1-2-6-15(14)13-24)10-9-18-21(27)22-17-8-4-3-7-16(17)20(26)23-18/h1-8,18H,9-13H2,(H,22,27)(H,23,26)/t18-/m1/s1
InChIKeyGJTPOECHOGSMOM-GOSISDBHSA-N
MW363.42 g/mol
LogP2.10
Rot. Bonds3

About (3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

(3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 51834816) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID51834816
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1N[C@H](CCC(=O)N2CCc3ccccc3C2)C(=O)Nc2ccccc21
InChIInChI=1S/C21H21N3O3/c25-19(24-12-11-14-5-1-2-6-15(14)13-24)10-9-18-21(27)22-17-8-4-3-7-16(17)20(26)23-18/h1-8,18H,9-13H2,(H,22,27)(H,23,26)/t18-/m1/s1
InChIKeyGJTPOECHOGSMOM-GOSISDBHSA-N
XLogP2.10
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

(3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 51829896
(3R)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 51829815
(3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 71825541
(3R)-3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 91903453
(3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 166248882
3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 91820913
(3R)-3-[3-oxo-3-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 126417910
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-2-ylpropan-1-one
CID 62210843
(3R)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 99871505
(3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126417370
(3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 124860400
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 86938671

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 51834816) is (3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1N[C@H](CCC(=O)N2CCc3ccccc3C2)C(=O)Nc2ccccc21.
What is the InChIKey of (3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is GJTPOECHOGSMOM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-19(24-12-11-14-5-1-2-6-15(14)13-24)10-9-18-21(27)22-17-8-4-3-7-16(17)20(26)23-18/h1-8,18H,9-13H2,(H,22,27)(H,23,26)/t18-/m1/s1.
What are the key properties of (3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
(3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 363.42 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 51834816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).