(2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide

C26H24ClN3O3 — CID 129362768

IUPAC(2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
SMILESC[C@H](C(=O)NCc1ccc(Cl)cc1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24ClN3O3/c1-16(24(31)28-15-17-11-13-18(27)14-12-17)25(32)29-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)30(2)26(23)33/h3-14,16,23H,15H2,1-2H3,(H,28,31)(H,29,32)/t16-,23-/m1/s1
InChIKeyAXCNCARXJIKPHA-WAIKUNEKSA-N
MW461.95 g/mol
LogP4.09
Rot. Bonds5

About (2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide

(2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide (PubChem CID 129362768) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is (2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide.

Molecular Properties

Compound Name(2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
PubChem CID129362768
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name(2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
SMILESC[C@H](C(=O)NCc1ccc(Cl)cc1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24ClN3O3/c1-16(24(31)28-15-17-11-13-18(27)14-12-17)25(32)29-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)30(2)26(23)33/h3-14,16,23H,15H2,1-2H3,(H,28,31)(H,29,32)/t16-,23-/m1/s1
InChIKeyAXCNCARXJIKPHA-WAIKUNEKSA-N
XLogP4.09
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
CID 10027334
(2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129392013
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
CID 69282780
(2R)-N-[(3,5-dimethoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129391762
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]propanediamide
CID 69284253
(2R)-2-methyl-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 23661685
N-[(2,2-difluoro-3-phenylcyclopropyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
CID 21072532
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide
CID 21072503
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3-propan-2-yloxypropyl)propanediamide
CID 21072538
N-[(4-chlorophenyl)methyl]-N'-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]oxamide
CID 98209770
[1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate
CID 91441527
[(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate
CID 11315421

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide?
The IUPAC name of (2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide (CID 129362768) is (2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide.
What is the SMILES notation for (2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide?
The canonical SMILES for (2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide is C[C@H](C(=O)NCc1ccc(Cl)cc1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide?
The InChIKey is AXCNCARXJIKPHA-WAIKUNEKSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-16(24(31)28-15-17-11-13-18(27)14-12-17)25(32)29-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)30(2)26(23)33/h3-14,16,23H,15H2,1-2H3,(H,28,31)(H,29,32)/t16-,23-/m1/s1.
What are the key properties of (2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide?
(2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide has a molecular weight of 461.95 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide is sourced from PubChem (CID 129362768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).