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

C26H24FN3O4 — CID 91441527

IUPAC[1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate
SMILESCC(OC(=O)NCc1ccccc1F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24FN3O4/c1-16(34-26(33)28-15-17-9-3-7-13-21(17)27)24(31)29-23-20-12-5-4-10-18(20)19-11-6-8-14-22(19)30(2)25(23)32/h3-14,16,23H,15H2,1-2H3,(H,28,33)(H,29,31)/t16?,23-/m0/s1
InChIKeyZGCQYRBNVLASRG-KESSSICBSA-N
MW461.49 g/mol
LogP3.94
Rot. Bonds5

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

[1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate (PubChem CID 91441527) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is [1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate
PubChem CID91441527
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name[1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate
SMILESCC(OC(=O)NCc1ccccc1F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24FN3O4/c1-16(34-26(33)28-15-17-9-3-7-13-21(17)27)24(31)29-23-20-12-5-4-10-18(20)19-11-6-8-14-22(19)30(2)25(23)32/h3-14,16,23H,15H2,1-2H3,(H,28,33)(H,29,31)/t16?,23-/m0/s1
InChIKeyZGCQYRBNVLASRG-KESSSICBSA-N
XLogP3.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(cyclopropylmethyl)carbamate
CID 11774156
[(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate
CID 11315421
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate
CID 11431689
[1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(2-methoxyethyl)carbamate
CID 90908417
[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate
CID 11192832
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-benzyl-N-methylcarbamate
CID 11374519
(2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129362768
(2R)-2-methyl-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 23661685
(2S)-N-[(4-methoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129392013
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide
CID 21072503
2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide
CID 10480777
(2R)-N-[(3,5-dimethoxyphenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129391762

Frequently Asked Questions

What is the IUPAC name of [1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate?
The IUPAC name of [1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate (CID 91441527) is [1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate?
The canonical SMILES for [1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate is CC(OC(=O)NCc1ccccc1F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of [1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate?
The InChIKey is ZGCQYRBNVLASRG-KESSSICBSA-N. The full InChI is InChI=1S/C26H24FN3O4/c1-16(34-26(33)28-15-17-9-3-7-13-21(17)27)24(31)29-23-20-12-5-4-10-18(20)19-11-6-8-14-22(19)30(2)25(23)32/h3-14,16,23H,15H2,1-2H3,(H,28,33)(H,29,31)/t16?,23-/m0/s1.
What are the key properties of [1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate?
[1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate has a molecular weight of 461.49 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-[(2-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 91441527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).