5-[4-(fluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-[fluoro(phosphanyl)methyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

C19H22F2N5O2P — CID 178041615

About 5-[4-(fluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-[fluoro(phosphanyl)methyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

5-[4-(fluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-[fluoro(phosphanyl)methyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (PubChem CID 178041615) has the molecular formula C19H22F2N5O2P and a molecular weight of 421.39 g/mol. Its IUPAC name is 5-[4-(fluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-[fluoro(phosphanyl)methyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

Molecular Properties

• Compound Name: 5-[4-(fluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-[fluoro(phosphanyl)methyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
• PubChem CID: 178041615
• Molecular Formula: C19H22F2N5O2P
• Molecular Weight: 421.39 g/mol
• Exact Mass: 421.15
• IUPAC Name: 5-[4-(fluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-[fluoro(phosphanyl)methyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
• SMILES: C[C@H]1CN(c2cc(CF)cc(-c3ccnc4c3C(C(F)P)OC(=O)N4)n2)CCN1
• InChI: InChI=1S/C19H22F2N5O2P/c1-10-9-26(5-4-22-10)14-7-11(8-20)6-13(24-14)12-2-3-23-18-15(12)16(17(21)29)28-19(27)25-18/h2-3,6-7,10,16-17,22H,4-5,8-9,29H2,1H3,(H,23,25,27)/t10-,16?,17?/m0/s1
• InChIKey: PYMRVSRWIWBQNX-DTUOUAAVSA-N
• XLogP: 3.19
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.39
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(fluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-[fluoro(phosphanyl)methyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?

The IUPAC name of 5-[4-(fluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-[fluoro(phosphanyl)methyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (CID 178041615) is 5-[4-(fluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-[fluoro(phosphanyl)methyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

What is the SMILES notation for 5-[4-(fluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-[fluoro(phosphanyl)methyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?

The canonical SMILES for 5-[4-(fluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-[fluoro(phosphanyl)methyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is C[C@H]1CN(c2cc(CF)cc(-c3ccnc4c3C(C(F)P)OC(=O)N4)n2)CCN1.

What is the InChIKey of 5-[4-(fluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-[fluoro(phosphanyl)methyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?

The InChIKey is PYMRVSRWIWBQNX-DTUOUAAVSA-N. The full InChI is InChI=1S/C19H22F2N5O2P/c1-10-9-26(5-4-22-10)14-7-11(8-20)6-13(24-14)12-2-3-23-18-15(12)16(17(21)29)28-19(27)25-18/h2-3,6-7,10,16-17,22H,4-5,8-9,29H2,1H3,(H,23,25,27)/t10-,16?,17?/m0/s1.

What are the key properties of 5-[4-(fluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-[fluoro(phosphanyl)methyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?

5-[4-(fluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-[fluoro(phosphanyl)methyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one has a molecular weight of 421.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(fluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-[fluoro(phosphanyl)methyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is sourced from PubChem (CID 178041615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).