2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide

C24H35N5O2 — CID 54572718

IUPAC2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide
SMILESCc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)C(N=[N+]=[N-])CC2CC1CCCCC1
InChIInChI=1S/C24H35N5O2/c1-16-10-11-19-18(13-17-8-6-5-7-9-17)14-20(27-28-25)23(31)29(21(19)12-16)15-22(30)26-24(2,3)4/h10-12,17-18,20H,5-9,13-15H2,1-4H3,(H,26,30)
InChIKeyZYLIDDCTZUOXKN-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.38
Rot. Bonds5

About 2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide

2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide (PubChem CID 54572718) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide
PubChem CID54572718
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC Name2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide
SMILESCc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)C(N=[N+]=[N-])CC2CC1CCCCC1
InChIInChI=1S/C24H35N5O2/c1-16-10-11-19-18(13-17-8-6-5-7-9-17)14-20(27-28-25)23(31)29(21(19)12-16)15-22(30)26-24(2,3)4/h10-12,17-18,20H,5-9,13-15H2,1-4H3,(H,26,30)
InChIKeyZYLIDDCTZUOXKN-UHFFFAOYSA-N
XLogP5.38
TPSA98.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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-[(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
(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-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 54080272
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
2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide
CID 57223338
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-(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
N-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide
CID 91704342
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
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
(3aS,7aR)-2-[(2,5-dimethylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2247789

Frequently Asked Questions

What is the IUPAC name of 2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide (CID 54572718) is 2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide is Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)C(N=[N+]=[N-])CC2CC1CCCCC1.
What is the InChIKey of 2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide?
The InChIKey is ZYLIDDCTZUOXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-16-10-11-19-18(13-17-8-6-5-7-9-17)14-20(27-28-25)23(31)29(21(19)12-16)15-22(30)26-24(2,3)4/h10-12,17-18,20H,5-9,13-15H2,1-4H3,(H,26,30).
What are the key properties of 2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide?
2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide has a molecular weight of 425.58 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide is sourced from PubChem (CID 54572718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).