tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate

C31H37ClFN7O4 — CID 162441525

About tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate

tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (PubChem CID 162441525) has the molecular formula C31H37ClFN7O4 and a molecular weight of 626.13 g/mol. Its IUPAC name is tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
• PubChem CID: 162441525
• Molecular Formula: C31H37ClFN7O4
• Molecular Weight: 626.13 g/mol
• Exact Mass: 625.26
• IUPAC Name: tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
• SMILES: CN1CCN(CCNC(=O)c2cnccc2Nc2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H37ClFN7O4/c1-31(2,3)44-30(42)40-15-16-43-27-26(18-25(37-28(27)40)21-17-20(32)5-6-23(21)33)36-24-7-8-34-19-22(24)29(41)35-9-10-39-13-11-38(4)12-14-39/h5-8,17-19H,9-16H2,1-4H3,(H,35,41)(H,34,36,37)
• InChIKey: UHWXDWVLPGLGLD-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.13
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?

The IUPAC name of tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (CID 162441525) is tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate.

What is the SMILES notation for tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?

The canonical SMILES for tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is CN1CCN(CCNC(=O)c2cnccc2Nc2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?

The InChIKey is UHWXDWVLPGLGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN7O4/c1-31(2,3)44-30(42)40-15-16-43-27-26(18-25(37-28(27)40)21-17-20(32)5-6-23(21)33)36-24-7-8-34-19-22(24)29(41)35-9-10-39-13-11-38(4)12-14-39/h5-8,17-19H,9-16H2,1-4H3,(H,35,41)(H,34,36,37).

What are the key properties of tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?

tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate has a molecular weight of 626.13 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 162441525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).