4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide

C20H20IN3O3 — CID 42281330

IUPAC4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(I)cc1
InChIInChI=1S/C20H20IN3O3/c1-13-11-18(25)22-16-5-3-4-6-17(16)24(13)19(26)12-23(2)20(27)14-7-9-15(21)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyNLIDIKZIEAKBJA-ZDUSSCGKSA-N
MW477.30 g/mol
LogP3.13
Rot. Bonds3

About 4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide

4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide (PubChem CID 42281330) has the molecular formula C20H20IN3O3 and a molecular weight of 477.30 g/mol. Its IUPAC name is 4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide
PubChem CID42281330
Molecular FormulaC20H20IN3O3
Molecular Weight477.30 g/mol
Exact Mass477.05
IUPAC Name4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(I)cc1
InChIInChI=1S/C20H20IN3O3/c1-13-11-18(25)22-16-5-3-4-6-17(16)24(13)19(26)12-23(2)20(27)14-7-9-15(21)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyNLIDIKZIEAKBJA-ZDUSSCGKSA-N
XLogP3.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]pyridine-4-carboxamide
CID 42281324
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide
CID 42927668
N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide
CID 42281317
N,3-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]benzamide
CID 42927689
3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide
CID 40856134
3-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-propan-2-yloxybenzamide
CID 42927672
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 42927651
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]pyrazine-2-carboxamide
CID 42927673
5-[2-[2-hydroxyethyl(methyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 56809358
(4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8539604
(2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride
CID 120631889
2-(4-fluorophenoxy)-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]acetamide
CID 17406803

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of 4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide (CID 42281330) is 4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide is C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is NLIDIKZIEAKBJA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20IN3O3/c1-13-11-18(25)22-16-5-3-4-6-17(16)24(13)19(26)12-23(2)20(27)14-7-9-15(21)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1.
What are the key properties of 4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide?
4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 477.30 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 42281330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).