3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid

C17H21N3O4 — CID 122079385

IUPAC3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccc3c(c2)CCCC(=O)N3)C1
InChIInChI=1S/C17H21N3O4/c1-17(15(22)23)7-8-20(10-17)16(24)18-12-5-6-13-11(9-12)3-2-4-14(21)19-13/h5-6,9H,2-4,7-8,10H2,1H3,(H,18,24)(H,19,21)(H,22,23)
InChIKeyHSECBSMZRPJTQE-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.29
Rot. Bonds2

About 3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122079385) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122079385
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccc3c(c2)CCCC(=O)N3)C1
InChIInChI=1S/C17H21N3O4/c1-17(15(22)23)7-8-20(10-17)16(24)18-12-5-6-13-11(9-12)3-2-4-14(21)19-13/h5-6,9H,2-4,7-8,10H2,1H3,(H,18,24)(H,19,21)(H,22,23)
InChIKeyHSECBSMZRPJTQE-UHFFFAOYSA-N
XLogP2.29
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122075810
N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 166217928
(4S)-3,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-4-(trifluoromethyl)piperidine-1-carboxamide
CID 124851582
1-[[1-(ethylcarbamoyl)-2,3-dihydroindol-6-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085501
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
3-methyl-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074906
3-methyl-1-[(4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 63137931
3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078258
1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656
3-methyl-1-[(1-methylindol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122091024
3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079804
3-(2-oxopiperazin-1-yl)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)piperidine-1-carboxamide
CID 128751106

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122079385) is 3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2ccc3c(c2)CCCC(=O)N3)C1.
What is the InChIKey of 3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HSECBSMZRPJTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(15(22)23)7-8-20(10-17)16(24)18-12-5-6-13-11(9-12)3-2-4-14(21)19-13/h5-6,9H,2-4,7-8,10H2,1H3,(H,18,24)(H,19,21)(H,22,23).
What are the key properties of 3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 2.29, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122079385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).