methyl 5-(7-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate

C23H17ClFN3O4 — CID 155296002

About methyl 5-(7-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate

methyl 5-(7-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate (PubChem CID 155296002) has the molecular formula C23H17ClFN3O4 and a molecular weight of 453.86 g/mol. Its IUPAC name is methyl 5-(7-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(7-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate
• PubChem CID: 155296002
• Molecular Formula: C23H17ClFN3O4
• Molecular Weight: 453.86 g/mol
• Exact Mass: 453.09
• IUPAC Name: methyl 5-(7-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate
• SMILES: COC(=O)c1cc(N2CCCOc3ccc(F)cc32)ncc1-c1nc2cccc(Cl)c2o1
• InChI: InChI=1S/C23H17ClFN3O4/c1-30-23(29)14-11-20(28-8-3-9-31-19-7-6-13(25)10-18(19)28)26-12-15(14)22-27-17-5-2-4-16(24)21(17)32-22/h2,4-7,10-12H,3,8-9H2,1H3
• InChIKey: SGHUQLHPQPMJQL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.86
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-(7-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate?

The IUPAC name of methyl 5-(7-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate (CID 155296002) is methyl 5-(7-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate.

What is the SMILES notation for methyl 5-(7-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate?

The canonical SMILES for methyl 5-(7-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate is COC(=O)c1cc(N2CCCOc3ccc(F)cc32)ncc1-c1nc2cccc(Cl)c2o1.

What is the InChIKey of methyl 5-(7-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate?

The InChIKey is SGHUQLHPQPMJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O4/c1-30-23(29)14-11-20(28-8-3-9-31-19-7-6-13(25)10-18(19)28)26-12-15(14)22-27-17-5-2-4-16(24)21(17)32-22/h2,4-7,10-12H,3,8-9H2,1H3.

What are the key properties of methyl 5-(7-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate?

methyl 5-(7-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate has a molecular weight of 453.86 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(7-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate is sourced from PubChem (CID 155296002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).