2-[(3S,5R)-3-bromo-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide

C20H29BrN2O2 — CID 10454175

IUPAC2-[(3S,5R)-3-bromo-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide
SMILESCc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@@H](Br)C[C@@H]2C(C)C
InChIInChI=1S/C20H29BrN2O2/c1-12(2)15-10-16(21)19(25)23(11-18(24)22-20(4,5)6)17-9-13(3)7-8-14(15)17/h7-9,12,15-16H,10-11H2,1-6H3,(H,22,24)/t15-,16+/m1/s1
InChIKeyDGDGXDPJMRJKAJ-CVEARBPZSA-N
MW409.37 g/mol
LogP4.15
Rot. Bonds3

About 2-[(3S,5R)-3-bromo-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide

2-[(3S,5R)-3-bromo-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide (PubChem CID 10454175) has the molecular formula C20H29BrN2O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 2-[(3S,5R)-3-bromo-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(3S,5R)-3-bromo-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide
PubChem CID10454175
Molecular FormulaC20H29BrN2O2
Molecular Weight409.37 g/mol
Exact Mass408.14
IUPAC Name2-[(3S,5R)-3-bromo-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide
SMILESCc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@@H](Br)C[C@@H]2C(C)C
InChIInChI=1S/C20H29BrN2O2/c1-12(2)15-10-16(21)19(25)23(11-18(24)22-20(4,5)6)17-9-13(3)7-8-14(15)17/h7-9,12,15-16H,10-11H2,1-6H3,(H,22,24)/t15-,16+/m1/s1
InChIKeyDGDGXDPJMRJKAJ-CVEARBPZSA-N
XLogP4.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 54080272
2-[(3R,5R)-3-azido-8-methyl-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide
CID 10093546
2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide
CID 54572718
N-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 10369805
N-tert-butyl-2-[7-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 54322593
N-tert-butyl-2-[(3R,5R)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 10255357
(2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide
CID 139698325
N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 67726362
N-(2-methylbutan-2-yl)-2-[8-methyl-5-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 57323390
2-(3-amino-5-bromo-2-oxo-3H-indol-1-yl)-N-tert-butylacetamide
CID 43255085
N-tert-butyl-2-[8-chloro-3-[[3-(dimethylamino)phenyl]carbamoylamino]-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 67725884
N-tert-butyl-2-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 15286031

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3-bromo-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[(3S,5R)-3-bromo-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide (CID 10454175) is 2-[(3S,5R)-3-bromo-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(3S,5R)-3-bromo-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[(3S,5R)-3-bromo-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide is Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@@H](Br)C[C@@H]2C(C)C.
What is the InChIKey of 2-[(3S,5R)-3-bromo-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide?
The InChIKey is DGDGXDPJMRJKAJ-CVEARBPZSA-N. The full InChI is InChI=1S/C20H29BrN2O2/c1-12(2)15-10-16(21)19(25)23(11-18(24)22-20(4,5)6)17-9-13(3)7-8-14(15)17/h7-9,12,15-16H,10-11H2,1-6H3,(H,22,24)/t15-,16+/m1/s1.
What are the key properties of 2-[(3S,5R)-3-bromo-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide?
2-[(3S,5R)-3-bromo-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide has a molecular weight of 409.37 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3-bromo-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide is sourced from PubChem (CID 10454175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).