1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone

C29H32N2O — CID 145121585

IUPAC1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone
SMILESC[C@@H]1C[C@H](N2CCCCc3ccccc32)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N2O/c1-22-20-26(30-19-11-10-13-23-12-8-9-18-27(23)30)21-31(22)29(32)28(24-14-4-2-5-15-24)25-16-6-3-7-17-25/h2-9,12,14-18,22,26,28H,10-11,13,19-21H2,1H3/t22-,26+/m1/s1
InChIKeyACUQBPVXVBIVDF-GJZUVCINSA-N
MW424.59 g/mol
LogP5.65
Rot. Bonds4

About 1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone

1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone (PubChem CID 145121585) has the molecular formula C29H32N2O and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone
PubChem CID145121585
Molecular FormulaC29H32N2O
Molecular Weight424.59 g/mol
Exact Mass424.25
IUPAC Name1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone
SMILESC[C@@H]1C[C@H](N2CCCCc3ccccc32)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N2O/c1-22-20-26(30-19-11-10-13-23-12-8-9-18-27(23)30)21-31(22)29(32)28(24-14-4-2-5-15-24)25-16-6-3-7-17-25/h2-9,12,14-18,22,26,28H,10-11,13,19-21H2,1H3/t22-,26+/m1/s1
InChIKeyACUQBPVXVBIVDF-GJZUVCINSA-N
XLogP5.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone 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

methyl (2S)-1-(2,2-diphenylacetyl)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidine-2-carboxylate
CID 145121624
N-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
CID 145121575
4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid
CID 121485639
3-(3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylic acid
CID 67493051
1-[(2S)-2-acetylpiperidin-1-yl]-2,2-diphenylethanone
CID 155052755
1,3-bis(3,4-dihydro-2H-quinolin-1-yl)-2-phenylpropane-1,3-dione
CID 3397137
1-[(3S)-3-methylpiperidin-1-yl]-2,2-diphenylethanone
CID 1292213
2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanoic acid
CID 103498667
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
2-(3,4-dihydro-2H-quinolin-1-yl)cyclopentane-1-carboxylic acid
CID 63068563
(2R)-2-amino-1-(2,4-dimethylpyrrolidin-1-yl)-2-phenylethanone
CID 103833251
(2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 124881844

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone (CID 145121585) is 1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone is C[C@@H]1C[C@H](N2CCCCc3ccccc32)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone?
The InChIKey is ACUQBPVXVBIVDF-GJZUVCINSA-N. The full InChI is InChI=1S/C29H32N2O/c1-22-20-26(30-19-11-10-13-23-12-8-9-18-27(23)30)21-31(22)29(32)28(24-14-4-2-5-15-24)25-16-6-3-7-17-25/h2-9,12,14-18,22,26,28H,10-11,13,19-21H2,1H3/t22-,26+/m1/s1.
What are the key properties of 1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone?
1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone has a molecular weight of 424.59 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 145121585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).