[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate

C21H22FN3O4 — CID 11153788

IUPAC[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate
SMILESC[C@H](OC(=O)NCCF)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C21H22FN3O4/c1-13(29-21(28)23-12-11-22)19(26)24-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)25(2)20(18)27/h3-10,13,18H,11-12H2,1-2H3,(H,23,28)(H,24,26)/t13-,18?/m0/s1
InChIKeyZVJLGRGEUAUTAI-FVRDMJKUSA-N
MW399.42 g/mol
LogP2.57
Rot. Bonds5

About [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate

[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate (PubChem CID 11153788) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate.

Molecular Properties

Compound Name[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate
PubChem CID11153788
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate
SMILESC[C@H](OC(=O)NCCF)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C21H22FN3O4/c1-13(29-21(28)23-12-11-22)19(26)24-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)25(2)20(18)27/h3-10,13,18H,11-12H2,1-2H3,(H,23,28)(H,24,26)/t13-,18?/m0/s1
InChIKeyZVJLGRGEUAUTAI-FVRDMJKUSA-N
XLogP2.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate?
The IUPAC name of [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate (CID 11153788) is [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate.
What is the SMILES notation for [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate?
The canonical SMILES for [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate is C[C@H](OC(=O)NCCF)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate?
The InChIKey is ZVJLGRGEUAUTAI-FVRDMJKUSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-13(29-21(28)23-12-11-22)19(26)24-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)25(2)20(18)27/h3-10,13,18H,11-12H2,1-2H3,(H,23,28)(H,24,26)/t13-,18?/m0/s1.
What are the key properties of [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate?
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate has a molecular weight of 399.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2-fluoroethyl)carbamate is sourced from PubChem (CID 11153788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).