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

C26H22F3N3O3 — CID 22984316

IUPAC(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC(=O)Cc2cc(F)c(F)cc2F)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22F3N3O3/c1-14-17-7-3-4-8-18(17)19-9-5-6-10-23(19)32(26(14)35)31-25(34)15(2)30-24(33)12-16-11-21(28)22(29)13-20(16)27/h3-11,13-15H,12H2,1-2H3,(H,30,33)(H,31,34)/t14?,15-/m0/s1
InChIKeyXBJGTCMUFWSJDG-LOACHALJSA-N
MW481.47 g/mol
LogP4.00
Rot. Bonds5

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

(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide (PubChem CID 22984316) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide
PubChem CID22984316
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC(=O)Cc2cc(F)c(F)cc2F)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22F3N3O3/c1-14-17-7-3-4-8-18(17)19-9-5-6-10-23(19)32(26(14)35)31-25(34)15(2)30-24(33)12-16-11-21(28)22(29)13-20(16)27/h3-11,13-15H,12H2,1-2H3,(H,30,33)(H,31,34)/t14?,15-/m0/s1
InChIKeyXBJGTCMUFWSJDG-LOACHALJSA-N
XLogP4.00
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide (CID 22984316) is (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide is CC1C(=O)N(NC(=O)[C@H](C)NC(=O)Cc2cc(F)c(F)cc2F)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide?
The InChIKey is XBJGTCMUFWSJDG-LOACHALJSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-14-17-7-3-4-8-18(17)19-9-5-6-10-23(19)32(26(14)35)31-25(34)15(2)30-24(33)12-16-11-21(28)22(29)13-20(16)27/h3-11,13-15H,12H2,1-2H3,(H,30,33)(H,31,34)/t14?,15-/m0/s1.
What are the key properties of (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide?
(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide has a molecular weight of 481.47 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 22984316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).