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

C28H30ClFN6O4 — CID 162441373

IUPACmethyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CCN1
InChIInChI=1S/C28H30ClFN6O4/c1-39-28(38)13-19-17-35(9-7-31-19)8-5-27(37)34-26-14-20(4-6-32-26)36-10-11-40-25-16-33-23(15-24(25)36)21-12-18(29)2-3-22(21)30/h2-4,6,12,14-16,19,31H,5,7-11,13,17H2,1H3,(H,32,34,37)
InChIKeyQILOTFANXLXMRS-UHFFFAOYSA-N
MW569.04 g/mol
LogP3.63
Rot. Bonds8

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

methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate (PubChem CID 162441373) has the molecular formula C28H30ClFN6O4 and a molecular weight of 569.04 g/mol. Its IUPAC name is methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate
PubChem CID162441373
Molecular FormulaC28H30ClFN6O4
Molecular Weight569.04 g/mol
Exact Mass568.20
IUPAC Namemethyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CCN1
InChIInChI=1S/C28H30ClFN6O4/c1-39-28(38)13-19-17-35(9-7-31-19)8-5-27(37)34-26-14-20(4-6-32-26)36-10-11-40-25-16-33-23(15-24(25)36)21-12-18(29)2-3-22(21)30/h2-4,6,12,14-16,19,31H,5,7-11,13,17H2,1H3,(H,32,34,37)
InChIKeyQILOTFANXLXMRS-UHFFFAOYSA-N
XLogP3.63
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.04
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate (CID 162441373) is methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate is COC(=O)CC1CN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CCN1.
What is the InChIKey of methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate?
The InChIKey is QILOTFANXLXMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O4/c1-39-28(38)13-19-17-35(9-7-31-19)8-5-27(37)34-26-14-20(4-6-32-26)36-10-11-40-25-16-33-23(15-24(25)36)21-12-18(29)2-3-22(21)30/h2-4,6,12,14-16,19,31H,5,7-11,13,17H2,1H3,(H,32,34,37).
What are the key properties of methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate?
methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate has a molecular weight of 569.04 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate is sourced from PubChem (CID 162441373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).