(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide

C26H24ClN3O3 — CID 69269410

IUPAC(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC(=O)Cc2ccc(Cl)cc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24ClN3O3/c1-16-20-7-3-4-8-21(20)22-9-5-6-10-23(22)30(26(16)33)29-25(32)17(2)28-24(31)15-18-11-13-19(27)14-12-18/h3-14,16-17H,15H2,1-2H3,(H,28,31)(H,29,32)/t16?,17-/m0/s1
InChIKeyQCJPUTDKULCTGI-DJNXLDHESA-N
MW461.95 g/mol
LogP4.24
Rot. Bonds5

About (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide

(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide (PubChem CID 69269410) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
PubChem CID69269410
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC(=O)Cc2ccc(Cl)cc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24ClN3O3/c1-16-20-7-3-4-8-21(20)22-9-5-6-10-23(22)30(26(16)33)29-25(32)17(2)28-24(31)15-18-11-13-19(27)14-12-18/h3-14,16-17H,15H2,1-2H3,(H,28,31)(H,29,32)/t16?,17-/m0/s1
InChIKeyQCJPUTDKULCTGI-DJNXLDHESA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The IUPAC name of (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide (CID 69269410) is (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The canonical SMILES for (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide is CC1C(=O)N(NC(=O)[C@H](C)NC(=O)Cc2ccc(Cl)cc2)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
The InChIKey is QCJPUTDKULCTGI-DJNXLDHESA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-16-20-7-3-4-8-21(20)22-9-5-6-10-23(22)30(26(16)33)29-25(32)17(2)28-24(31)15-18-11-13-19(27)14-12-18/h3-14,16-17H,15H2,1-2H3,(H,28,31)(H,29,32)/t16?,17-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide?
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide has a molecular weight of 461.95 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)propanamide is sourced from PubChem (CID 69269410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).