4-[(6-cyano-2-pyridinyl)methyl]-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide

C28H23N5O5 — CID 172754834

About 4-[(6-cyano-2-pyridinyl)methyl]-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide

4-[(6-cyano-2-pyridinyl)methyl]-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide (PubChem CID 172754834) has the molecular formula C28H23N5O5 and a molecular weight of 509.52 g/mol. Its IUPAC name is 4-[(6-cyano-2-pyridinyl)methyl]-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(6-cyano-2-pyridinyl)methyl]-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide
• PubChem CID: 172754834
• Molecular Formula: C28H23N5O5
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.17
• IUPAC Name: 4-[(6-cyano-2-pyridinyl)methyl]-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2cc(Cc3cccc(C#N)n3)ccn2)COc2ccc(C#CC3(O)COC3)cc21
• InChI: InChI=1S/C28H23N5O5/c1-33-24-13-18(7-9-28(36)16-37-17-28)5-6-25(24)38-15-23(27(33)35)32-26(34)22-12-19(8-10-30-22)11-20-3-2-4-21(14-29)31-20/h2-6,8,10,12-13,23,36H,11,15-17H2,1H3,(H,32,34)/t23-/m0/s1
• InChIKey: KWKWPNAITBPJEA-QHCPKHFHSA-N
• XLogP: 1.21
• TPSA: 137.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6-cyano-2-pyridinyl)methyl]-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide?

The IUPAC name of 4-[(6-cyano-2-pyridinyl)methyl]-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide (CID 172754834) is 4-[(6-cyano-2-pyridinyl)methyl]-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[(6-cyano-2-pyridinyl)methyl]-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide?

The canonical SMILES for 4-[(6-cyano-2-pyridinyl)methyl]-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(Cc3cccc(C#N)n3)ccn2)COc2ccc(C#CC3(O)COC3)cc21.

What is the InChIKey of 4-[(6-cyano-2-pyridinyl)methyl]-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide?

The InChIKey is KWKWPNAITBPJEA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H23N5O5/c1-33-24-13-18(7-9-28(36)16-37-17-28)5-6-25(24)38-15-23(27(33)35)32-26(34)22-12-19(8-10-30-22)11-20-3-2-4-21(14-29)31-20/h2-6,8,10,12-13,23,36H,11,15-17H2,1H3,(H,32,34)/t23-/m0/s1.

What are the key properties of 4-[(6-cyano-2-pyridinyl)methyl]-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide?

4-[(6-cyano-2-pyridinyl)methyl]-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide has a molecular weight of 509.52 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-cyano-2-pyridinyl)methyl]-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 172754834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).