5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid

C23H26N2O4 — CID 142005649

IUPAC5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C23H26N2O4/c1-14(2)12-15(13-20(26)27)22(28)24-21-18-10-5-4-8-16(18)17-9-6-7-11-19(17)25(3)23(21)29/h4-11,14-15,21H,12-13H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyYYEJNAFKVIJQFH-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.62
Rot. Bonds6

About 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid

5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid (PubChem CID 142005649) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid
PubChem CID142005649
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C23H26N2O4/c1-14(2)12-15(13-20(26)27)22(28)24-21-18-10-5-4-8-16(18)17-9-6-7-11-19(17)25(3)23(21)29/h4-11,14-15,21H,12-13H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyYYEJNAFKVIJQFH-UHFFFAOYSA-N
XLogP3.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid;prop-1-ene
CID 142005648
5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
CID 142005605
[(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)-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
[(2R)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-propylcarbamate
CID 11315421
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3-propan-2-yloxypropyl)propanediamide
CID 21072538
2-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-N'-(3,3,3-trifluoro-2-hydroxypropyl)propanediamide
CID 21072503
[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(cyclopropylmethyl)carbamate
CID 11774156
(2R)-N-[(4-chlorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 129362768
2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methyl-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)butanamide
CID 10480777
[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-(2-methoxyethyl)carbamate
CID 91409946

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid (CID 142005649) is 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid is CC(C)CC(CC(=O)O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid?
The InChIKey is YYEJNAFKVIJQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14(2)12-15(13-20(26)27)22(28)24-21-18-10-5-4-8-16(18)17-9-6-7-11-19(17)25(3)23(21)29/h4-11,14-15,21H,12-13H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid?
5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid has a molecular weight of 394.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid is sourced from PubChem (CID 142005649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).