methyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazine-2-carboxylate

C28H30ClFN6O4 — CID 162441357

About methyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazine-2-carboxylate

methyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazine-2-carboxylate (PubChem CID 162441357) has the molecular formula C28H30ClFN6O4 and a molecular weight of 569.04 g/mol. Its IUPAC name is methyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazine-2-carboxylate
• PubChem CID: 162441357
• Molecular Formula: C28H30ClFN6O4
• Molecular Weight: 569.04 g/mol
• Exact Mass: 568.20
• IUPAC Name: methyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazine-2-carboxylate
• SMILES: COC(=O)C1CN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CCN1C
• InChI: InChI=1S/C28H30ClFN6O4/c1-34-9-10-35(17-24(34)28(38)39-2)8-6-27(37)33-26-14-19(5-7-31-26)36-11-12-40-25-16-32-22(15-23(25)36)20-13-18(29)3-4-21(20)30/h3-5,7,13-16,24H,6,8-12,17H2,1-2H3,(H,31,33,37)
• InChIKey: OFLQQOXSPWADHN-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.04
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazine-2-carboxylate?

The IUPAC name of methyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazine-2-carboxylate (CID 162441357) is methyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazine-2-carboxylate.

What is the SMILES notation for methyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazine-2-carboxylate?

The canonical SMILES for methyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazine-2-carboxylate is COC(=O)C1CN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CCN1C.

What is the InChIKey of methyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazine-2-carboxylate?

The InChIKey is OFLQQOXSPWADHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O4/c1-34-9-10-35(17-24(34)28(38)39-2)8-6-27(37)33-26-14-19(5-7-31-26)36-11-12-40-25-16-32-22(15-23(25)36)20-13-18(29)3-4-21(20)30/h3-5,7,13-16,24H,6,8-12,17H2,1-2H3,(H,31,33,37).

What are the key properties of methyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazine-2-carboxylate?

methyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazine-2-carboxylate has a molecular weight of 569.04 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-1-methylpiperazine-2-carboxylate is sourced from PubChem (CID 162441357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).