[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate

C27H26FN3O4 — CID 11248522

IUPAC[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate
SMILESC[C@H](OC(=O)NCCc1cccc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26FN3O4/c1-17(35-27(34)29-15-14-18-8-7-9-19(28)16-18)25(32)30-24-22-12-4-3-10-20(22)21-11-5-6-13-23(21)31(2)26(24)33/h3-13,16-17,24H,14-15H2,1-2H3,(H,29,34)(H,30,32)/t17-,24?/m0/s1
InChIKeyUQMUYGZJARTMOO-KEJDIYNNSA-N
MW475.52 g/mol
LogP3.98
Rot. Bonds6

About [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate

[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate (PubChem CID 11248522) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 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-(3-fluorophenyl)ethyl]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-(3-fluorophenyl)ethyl]carbamate
PubChem CID11248522
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC Name[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate
SMILESC[C@H](OC(=O)NCCc1cccc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26FN3O4/c1-17(35-27(34)29-15-14-18-8-7-9-19(28)16-18)25(32)30-24-22-12-4-3-10-20(22)21-11-5-6-13-23(21)31(2)26(24)33/h3-13,16-17,24H,14-15H2,1-2H3,(H,29,34)(H,30,32)/t17-,24?/m0/s1
InChIKeyUQMUYGZJARTMOO-KEJDIYNNSA-N
XLogP3.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.98
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-(3-fluorophenyl)ethyl]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-(3-fluorophenyl)ethyl]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-(3-fluorophenyl)ethyl]carbamate (CID 11248522) is [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[2-(3-fluorophenyl)ethyl]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-(3-fluorophenyl)ethyl]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-(3-fluorophenyl)ethyl]carbamate is C[C@H](OC(=O)NCCc1cccc(F)c1)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-(3-fluorophenyl)ethyl]carbamate?
The InChIKey is UQMUYGZJARTMOO-KEJDIYNNSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-17(35-27(34)29-15-14-18-8-7-9-19(28)16-18)25(32)30-24-22-12-4-3-10-20(22)21-11-5-6-13-23(21)31(2)26(24)33/h3-13,16-17,24H,14-15H2,1-2H3,(H,29,34)(H,30,32)/t17-,24?/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-(3-fluorophenyl)ethyl]carbamate?
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate has a molecular weight of 475.52 g/mol, XLogP of 3.98, 6 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-(3-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 11248522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).