(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide

C26H23F2N3O3 — CID 11476771

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23F2N3O3/c1-15(29-23(32)13-16-11-17(27)14-18(28)12-16)25(33)30-24-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(24)34/h3-12,14-15,24H,13H2,1-2H3,(H,29,32)(H,30,33)/t15-,24?/m0/s1
InChIKeyQSHGISMANBKLQL-FZADBTJQSA-N
MW463.48 g/mol
LogP3.51
Rot. Bonds5

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide (PubChem CID 11476771) has the molecular formula C26H23F2N3O3 and a molecular weight of 463.48 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide
PubChem CID11476771
Molecular FormulaC26H23F2N3O3
Molecular Weight463.48 g/mol
Exact Mass463.17
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23F2N3O3/c1-15(29-23(32)13-16-11-17(27)14-18(28)12-16)25(33)30-24-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(24)34/h3-12,14-15,24H,13H2,1-2H3,(H,29,32)(H,30,33)/t15-,24?/m0/s1
InChIKeyQSHGISMANBKLQL-FZADBTJQSA-N
XLogP3.51
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide (CID 11476771) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide?
The InChIKey is QSHGISMANBKLQL-FZADBTJQSA-N. The full InChI is InChI=1S/C26H23F2N3O3/c1-15(29-23(32)13-16-11-17(27)14-18(28)12-16)25(33)30-24-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(24)34/h3-12,14-15,24H,13H2,1-2H3,(H,29,32)(H,30,33)/t15-,24?/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide has a molecular weight of 463.48 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide is sourced from PubChem (CID 11476771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).