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

C27H23N3O11 — CID 156648236

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

N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,3,4,5,6-pentahydroxyphenoxy)pyridine-2-carboxamide (PubChem CID 156648236) has the molecular formula C27H23N3O11 and a molecular weight of 565.49 g/mol. Its IUPAC name is N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,3,4,5,6-pentahydroxyphenoxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,3,4,5,6-pentahydroxyphenoxy)pyridine-2-carboxamide
• PubChem CID: 156648236
• Molecular Formula: C27H23N3O11
• Molecular Weight: 565.49 g/mol
• Exact Mass: 565.13
• IUPAC Name: N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,3,4,5,6-pentahydroxyphenoxy)pyridine-2-carboxamide
• SMILES: CN1C(=O)C(NC(=O)c2cc(Oc3c(O)c(O)c(O)c(O)c3O)ccn2)COc2ccc(C#CC3(O)COC3)cc21
• InChI: InChI=1S/C27H23N3O11/c1-30-17-8-13(4-6-27(38)11-39-12-27)2-3-18(17)40-10-16(26(30)37)29-25(36)15-9-14(5-7-28-15)41-24-22(34)20(32)19(31)21(33)23(24)35/h2-3,5,7-9,16,31-35,38H,10-12H2,1H3,(H,29,36)
• InChIKey: VWUHDUIQMBAYNR-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 211.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.49
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,3,4,5,6-pentahydroxyphenoxy)pyridine-2-carboxamide (CID 156648236) is N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,3,4,5,6-pentahydroxyphenoxy)pyridine-2-carboxamide.

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

The canonical SMILES for N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,3,4,5,6-pentahydroxyphenoxy)pyridine-2-carboxamide is CN1C(=O)C(NC(=O)c2cc(Oc3c(O)c(O)c(O)c(O)c3O)ccn2)COc2ccc(C#CC3(O)COC3)cc21.

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

The InChIKey is VWUHDUIQMBAYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O11/c1-30-17-8-13(4-6-27(38)11-39-12-27)2-3-18(17)40-10-16(26(30)37)29-25(36)15-9-14(5-7-28-15)41-24-22(34)20(32)19(31)21(33)23(24)35/h2-3,5,7-9,16,31-35,38H,10-12H2,1H3,(H,29,36).

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

N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,3,4,5,6-pentahydroxyphenoxy)pyridine-2-carboxamide has a molecular weight of 565.49 g/mol, XLogP of 0.67, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,3,4,5,6-pentahydroxyphenoxy)pyridine-2-carboxamide is sourced from PubChem (CID 156648236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).