N-[5-methyl-4-oxo-7-[4,4,4-trideuterio-3-hydroxy-3-(trideuteriomethyl)but-1-ynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide

About N-[5-methyl-4-oxo-7-[4,4,4-trideuterio-3-hydroxy-3-(trideuteriomethyl)but-1-ynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide

N-[5-methyl-4-oxo-7-[4,4,4-trideuterio-3-hydroxy-3-(trideuteriomethyl)but-1-ynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide (PubChem CID 155657519) has the molecular formula C27H25N3O5 and a molecular weight of 477.55 g/mol. Its IUPAC name is N-[5-methyl-4-oxo-7-[4,4,4-trideuterio-3-hydroxy-3-(trideuteriomethyl)but-1-ynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide.

Molecular Properties

Compound Name	N-[5-methyl-4-oxo-7-[4,4,4-trideuterio-3-hydroxy-3-(trideuteriomethyl)but-1-ynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide
PubChem CID	155657519
Molecular Formula	C27H25N3O5
Molecular Weight	477.55 g/mol
Exact Mass	477.22
IUPAC Name	N-[5-methyl-4-oxo-7-[4,4,4-trideuterio-3-hydroxy-3-(trideuteriomethyl)but-1-ynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide
SMILES	[2H]C([2H])([2H])C(O)(C#Cc1ccc2c(c1)N(C)C(=O)C(NC(=O)c1cc(Oc3ccccc3)ccn1)CO2)C([2H])([2H])[2H]
InChI	InChI=1S/C27H25N3O5/c1-27(2,33)13-11-18-9-10-24-23(15-18)30(3)26(32)22(17-34-24)29-25(31)21-16-20(12-14-28-21)35-19-7-5-4-6-8-19/h4-10,12,14-16,22,33H,17H2,1-3H3,(H,29,31)/i1D3,2D3
InChIKey	UIKLFGXQZRQKMF-WFGJKAKNSA-N
XLogP	3.15
TPSA	100.99 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-oxo-7-[4,4,4-trideuterio-3-hydroxy-3-(trideuteriomethyl)but-1-ynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide?

The IUPAC name of N-[5-methyl-4-oxo-7-[4,4,4-trideuterio-3-hydroxy-3-(trideuteriomethyl)but-1-ynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide (CID 155657519) is N-[5-methyl-4-oxo-7-[4,4,4-trideuterio-3-hydroxy-3-(trideuteriomethyl)but-1-ynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide.

What is the SMILES notation for N-[5-methyl-4-oxo-7-[4,4,4-trideuterio-3-hydroxy-3-(trideuteriomethyl)but-1-ynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide?

The canonical SMILES for N-[5-methyl-4-oxo-7-[4,4,4-trideuterio-3-hydroxy-3-(trideuteriomethyl)but-1-ynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide is [2H]C([2H])([2H])C(O)(C#Cc1ccc2c(c1)N(C)C(=O)C(NC(=O)c1cc(Oc3ccccc3)ccn1)CO2)C([2H])([2H])[2H].

What is the InChIKey of N-[5-methyl-4-oxo-7-[4,4,4-trideuterio-3-hydroxy-3-(trideuteriomethyl)but-1-ynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide?

The InChIKey is UIKLFGXQZRQKMF-WFGJKAKNSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-27(2,33)13-11-18-9-10-24-23(15-18)30(3)26(32)22(17-34-24)29-25(31)21-16-20(12-14-28-21)35-19-7-5-4-6-8-19/h4-10,12,14-16,22,33H,17H2,1-3H3,(H,29,31)/i1D3,2D3.

What are the key properties of N-[5-methyl-4-oxo-7-[4,4,4-trideuterio-3-hydroxy-3-(trideuteriomethyl)but-1-ynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide?

N-[5-methyl-4-oxo-7-[4,4,4-trideuterio-3-hydroxy-3-(trideuteriomethyl)but-1-ynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide has a molecular weight of 477.55 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-methyl-4-oxo-7-[4,4,4-trideuterio-3-hydroxy-3-(trideuteriomethyl)but-1-ynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide is sourced from PubChem (CID 155657519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).