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

C32H37ClFN7O5 — CID 162441581

IUPACtert-butyl 8-[[3-[2-(4-acetylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
SMILESCC(=O)N1CCN(CCNC(=O)c2cnccc2Nc2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H37ClFN7O5/c1-20(42)40-13-11-39(12-14-40)10-9-36-30(43)23-19-35-8-7-25(23)37-27-18-26(22-17-21(33)5-6-24(22)34)38-29-28(27)45-16-15-41(29)31(44)46-32(2,3)4/h5-8,17-19H,9-16H2,1-4H3,(H,36,43)(H,35,37,38)
InChIKeyGTYRCGGOTKLCQE-UHFFFAOYSA-N
MW654.14 g/mol
LogP4.71
Rot. Bonds7

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

tert-butyl 8-[[3-[2-(4-acetylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (PubChem CID 162441581) has the molecular formula C32H37ClFN7O5 and a molecular weight of 654.14 g/mol. Its IUPAC name is tert-butyl 8-[[3-[2-(4-acetylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[[3-[2-(4-acetylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
PubChem CID162441581
Molecular FormulaC32H37ClFN7O5
Molecular Weight654.14 g/mol
Exact Mass653.25
IUPAC Nametert-butyl 8-[[3-[2-(4-acetylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
SMILESCC(=O)N1CCN(CCNC(=O)c2cnccc2Nc2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H37ClFN7O5/c1-20(42)40-13-11-39(12-14-40)10-9-36-30(43)23-19-35-8-7-25(23)37-27-18-26(22-17-21(33)5-6-24(22)34)38-29-28(27)45-16-15-41(29)31(44)46-32(2,3)4/h5-8,17-19H,9-16H2,1-4H3,(H,36,43)(H,35,37,38)
InChIKeyGTYRCGGOTKLCQE-UHFFFAOYSA-N
XLogP4.71
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.14
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[[3-[2-(4-acetylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The IUPAC name of tert-butyl 8-[[3-[2-(4-acetylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (CID 162441581) is tert-butyl 8-[[3-[2-(4-acetylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 8-[[3-[2-(4-acetylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 8-[[3-[2-(4-acetylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is CC(=O)N1CCN(CCNC(=O)c2cnccc2Nc2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 8-[[3-[2-(4-acetylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The InChIKey is GTYRCGGOTKLCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN7O5/c1-20(42)40-13-11-39(12-14-40)10-9-36-30(43)23-19-35-8-7-25(23)37-27-18-26(22-17-21(33)5-6-24(22)34)38-29-28(27)45-16-15-41(29)31(44)46-32(2,3)4/h5-8,17-19H,9-16H2,1-4H3,(H,36,43)(H,35,37,38).
What are the key properties of tert-butyl 8-[[3-[2-(4-acetylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
tert-butyl 8-[[3-[2-(4-acetylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate has a molecular weight of 654.14 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[[3-[2-(4-acetylpiperazin-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 162441581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).