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

C20H18FN5O3 — CID 155794610

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

4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide (PubChem CID 155794610) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide
• PubChem CID: 155794610
• Molecular Formula: C20H18FN5O3
• Molecular Weight: 395.39 g/mol
• Exact Mass: 395.14
• IUPAC Name: 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)n2cc(Cc3cccc(F)c3)cn2)COc2ccncc21
• InChI: InChI=1S/C20H18FN5O3/c1-25-17-10-22-6-5-18(17)29-12-16(19(25)27)24-20(28)26-11-14(9-23-26)7-13-3-2-4-15(21)8-13/h2-6,8-11,16H,7,12H2,1H3,(H,24,28)/t16-/m0/s1
• InChIKey: KVSLPMISAJDOSD-INIZCTEOSA-N
• XLogP: 1.99
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.39
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide (CID 155794610) is 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide.

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

The canonical SMILES for 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide is CN1C(=O)[C@@H](NC(=O)n2cc(Cc3cccc(F)c3)cn2)COc2ccncc21.

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

The InChIKey is KVSLPMISAJDOSD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-25-17-10-22-6-5-18(17)29-12-16(19(25)27)24-20(28)26-11-14(9-23-26)7-13-3-2-4-15(21)8-13/h2-6,8-11,16H,7,12H2,1H3,(H,24,28)/t16-/m0/s1.

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

4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide is sourced from PubChem (CID 155794610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).