5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide

C20H16FN5O4 — CID 130298919

About 5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide

5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide (PubChem CID 130298919) has the molecular formula C20H16FN5O4 and a molecular weight of 409.38 g/mol. Its IUPAC name is 5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide
• PubChem CID: 130298919
• Molecular Formula: C20H16FN5O4
• Molecular Weight: 409.38 g/mol
• Exact Mass: 409.12
• IUPAC Name: 5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2cc(Oc3ccccc3F)cnn2)COc2cccnc21
• InChI: InChI=1S/C20H16FN5O4/c1-26-18-17(7-4-8-22-18)29-11-15(20(26)28)24-19(27)14-9-12(10-23-25-14)30-16-6-3-2-5-13(16)21/h2-10,15H,11H2,1H3,(H,24,27)/t15-/m0/s1
• InChIKey: WCMJMJFPMXNDQP-HNNXBMFYSA-N
• XLogP: 1.96
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.38
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide?

The IUPAC name of 5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide (CID 130298919) is 5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide.

What is the SMILES notation for 5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide?

The canonical SMILES for 5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(Oc3ccccc3F)cnn2)COc2cccnc21.

What is the InChIKey of 5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide?

The InChIKey is WCMJMJFPMXNDQP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H16FN5O4/c1-26-18-17(7-4-8-22-18)29-11-15(20(26)28)24-19(27)14-9-12(10-23-25-14)30-16-6-3-2-5-13(16)21/h2-10,15H,11H2,1H3,(H,24,27)/t15-/m0/s1.

What are the key properties of 5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide?

5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide has a molecular weight of 409.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 130298919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).