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

C24H29N5O2 — CID 10093546

IUPAC2-[(3R,5R)-3-azido-8-methyl-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide
SMILESCc1ccc([C@H]2C[C@@H](N=[N+]=[N-])C(=O)N(CC(=O)NC(C)(C)C)c3cc(C)ccc32)cc1
InChIInChI=1S/C24H29N5O2/c1-15-6-9-17(10-7-15)19-13-20(27-28-25)23(31)29(14-22(30)26-24(3,4)5)21-12-16(2)8-11-18(19)21/h6-12,19-20H,13-14H2,1-5H3,(H,26,30)/t19-,20-/m1/s1
InChIKeyLBHLEGQXZYGEIO-WOJBJXKFSA-N
MW419.53 g/mol
LogP4.77
Rot. Bonds4

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

2-[(3R,5R)-3-azido-8-methyl-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide (PubChem CID 10093546) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[(3R,5R)-3-azido-8-methyl-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(3R,5R)-3-azido-8-methyl-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide
PubChem CID10093546
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name2-[(3R,5R)-3-azido-8-methyl-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide
SMILESCc1ccc([C@H]2C[C@@H](N=[N+]=[N-])C(=O)N(CC(=O)NC(C)(C)C)c3cc(C)ccc32)cc1
InChIInChI=1S/C24H29N5O2/c1-15-6-9-17(10-7-15)19-13-20(27-28-25)23(31)29(14-22(30)26-24(3,4)5)21-12-16(2)8-11-18(19)21/h6-12,19-20H,13-14H2,1-5H3,(H,26,30)/t19-,20-/m1/s1
InChIKeyLBHLEGQXZYGEIO-WOJBJXKFSA-N
XLogP4.77
TPSA98.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.77
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3-azido-8-methyl-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide?
The IUPAC name of 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) is 2-[(3R,5R)-3-azido-8-methyl-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(3R,5R)-3-azido-8-methyl-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[(3R,5R)-3-azido-8-methyl-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide is Cc1ccc([C@H]2C[C@@H](N=[N+]=[N-])C(=O)N(CC(=O)NC(C)(C)C)c3cc(C)ccc32)cc1.
What is the InChIKey of 2-[(3R,5R)-3-azido-8-methyl-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide?
The InChIKey is LBHLEGQXZYGEIO-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-15-6-9-17(10-7-15)19-13-20(27-28-25)23(31)29(14-22(30)26-24(3,4)5)21-12-16(2)8-11-18(19)21/h6-12,19-20H,13-14H2,1-5H3,(H,26,30)/t19-,20-/m1/s1.
What are the key properties of 2-[(3R,5R)-3-azido-8-methyl-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide?
2-[(3R,5R)-3-azido-8-methyl-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide has a molecular weight of 419.53 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3-azido-8-methyl-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide is sourced from PubChem (CID 10093546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).