2-[(4R)-7-[methyl(2-pyridin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid

C21H23N3O4 — CID 21345287

IUPAC2-[(4R)-7-[methyl(2-pyridin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid
SMILESCN(CCc1ccncc1)C(=O)c1ccc2c(c1)C[C@H](CC(=O)O)C(=O)NC2
InChIInChI=1S/C21H23N3O4/c1-24(9-6-14-4-7-22-8-5-14)21(28)15-2-3-16-13-23-20(27)18(12-19(25)26)11-17(16)10-15/h2-5,7-8,10,18H,6,9,11-13H2,1H3,(H,23,27)(H,25,26)/t18-/m1/s1
InChIKeySMZNHCKXYJLSLA-GOSISDBHSA-N
MW381.43 g/mol
LogP1.66
Rot. Bonds6

About 2-[(4R)-7-[methyl(2-pyridin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid

2-[(4R)-7-[methyl(2-pyridin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid (PubChem CID 21345287) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[(4R)-7-[methyl(2-pyridin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-7-[methyl(2-pyridin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid
PubChem CID21345287
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[(4R)-7-[methyl(2-pyridin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid
SMILESCN(CCc1ccncc1)C(=O)c1ccc2c(c1)C[C@H](CC(=O)O)C(=O)NC2
InChIInChI=1S/C21H23N3O4/c1-24(9-6-14-4-7-22-8-5-14)21(28)15-2-3-16-13-23-20(27)18(12-19(25)26)11-17(16)10-15/h2-5,7-8,10,18H,6,9,11-13H2,1H3,(H,23,27)(H,25,26)/t18-/m1/s1
InChIKeySMZNHCKXYJLSLA-GOSISDBHSA-N
XLogP1.66
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4R)-7-[methyl(2-pyridin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-2-oxo-N-(2-pyridin-4-ylethyl)-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692316
3-amino-4-fluoro-N-methyl-N-(2-pyridin-4-ylethyl)benzamide
CID 39372172
1-N-butyl-1-N,4-N-dimethyl-4-N-(2-pyridin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109048088
N,1,2-trimethyl-3-oxo-N-(2-pyridin-4-ylethyl)-2,4-dihydroquinoxaline-6-carboxamide
CID 146090860
N-methyl-4-propan-2-yloxy-N-(2-pyridin-4-ylethyl)benzamide
CID 110762446
N-methyl-5-oxo-N-(2-pyridin-4-ylethyl)-1,4-dihydropyrazole-3-carboxamide
CID 110467791
2-[2-benzyl-7-[methyl(2-piperidin-4-ylethyl)carbamoyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 23297694
3-fluoro-4-methoxy-N-methyl-N-(2-pyridin-4-ylethyl)benzamide
CID 110761103
2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid
CID 112547658
N,1,2-trimethyl-N-(2-pyridin-4-ylethyl)benzimidazole-5-carboxamide
CID 110765803
1-N-cyclopropyl-3-N-methyl-3-N-(2-pyridin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109050711
1-N-(2,5-dimethylphenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109048101

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-7-[methyl(2-pyridin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[(4R)-7-[methyl(2-pyridin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid (CID 21345287) is 2-[(4R)-7-[methyl(2-pyridin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-7-[methyl(2-pyridin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[(4R)-7-[methyl(2-pyridin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid is CN(CCc1ccncc1)C(=O)c1ccc2c(c1)C[C@H](CC(=O)O)C(=O)NC2.
What is the InChIKey of 2-[(4R)-7-[methyl(2-pyridin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid?
The InChIKey is SMZNHCKXYJLSLA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-24(9-6-14-4-7-22-8-5-14)21(28)15-2-3-16-13-23-20(27)18(12-19(25)26)11-17(16)10-15/h2-5,7-8,10,18H,6,9,11-13H2,1H3,(H,23,27)(H,25,26)/t18-/m1/s1.
What are the key properties of 2-[(4R)-7-[methyl(2-pyridin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid?
2-[(4R)-7-[methyl(2-pyridin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid has a molecular weight of 381.43 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-7-[methyl(2-pyridin-4-ylethyl)carbamoyl]-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 21345287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).