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'}

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

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

Launch Full Analysis

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).