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

C28H30ClFN6O4 — CID 162441351

IUPACmethyl 1-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-4-methylpiperazine-2-carboxylate
SMILESCOC(=O)C1CN(C)CCN1CCC(=O)Nc1cc(N2CCOc3cnc(-c4cc(Cl)ccc4F)cc32)ccn1
InChIInChI=1S/C28H30ClFN6O4/c1-34-9-10-35(24(17-34)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)
InChIKeyPSWGQKPUPNOGJY-UHFFFAOYSA-N
MW569.04 g/mol
LogP3.58
Rot. Bonds7

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

methyl 1-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-4-methylpiperazine-2-carboxylate (PubChem CID 162441351) has the molecular formula C28H30ClFN6O4 and a molecular weight of 569.04 g/mol. Its IUPAC name is methyl 1-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-4-methylpiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-4-methylpiperazine-2-carboxylate
PubChem CID162441351
Molecular FormulaC28H30ClFN6O4
Molecular Weight569.04 g/mol
Exact Mass568.20
IUPAC Namemethyl 1-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-4-methylpiperazine-2-carboxylate
SMILESCOC(=O)C1CN(C)CCN1CCC(=O)Nc1cc(N2CCOc3cnc(-c4cc(Cl)ccc4F)cc32)ccn1
InChIInChI=1S/C28H30ClFN6O4/c1-34-9-10-35(24(17-34)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)
InChIKeyPSWGQKPUPNOGJY-UHFFFAOYSA-N
XLogP3.58
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.04
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-4-methylpiperazine-2-carboxylate?
The IUPAC name of methyl 1-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-4-methylpiperazine-2-carboxylate (CID 162441351) is methyl 1-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-4-methylpiperazine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-4-methylpiperazine-2-carboxylate?
The canonical SMILES for methyl 1-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-4-methylpiperazine-2-carboxylate is COC(=O)C1CN(C)CCN1CCC(=O)Nc1cc(N2CCOc3cnc(-c4cc(Cl)ccc4F)cc32)ccn1.
What is the InChIKey of methyl 1-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-4-methylpiperazine-2-carboxylate?
The InChIKey is PSWGQKPUPNOGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O4/c1-34-9-10-35(24(17-34)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 1-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-4-methylpiperazine-2-carboxylate?
methyl 1-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-4-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 1-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]-4-methylpiperazine-2-carboxylate is sourced from PubChem (CID 162441351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).