1-O-tert-butyl 2-O-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]piperazine-1,2-dicarboxylate

C32H36ClFN6O6 — CID 162441395

IUPAC1-O-tert-butyl 2-O-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]piperazine-1,2-dicarboxylate
SMILESCOC(=O)C1CN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H36ClFN6O6/c1-32(2,3)46-31(43)40-12-11-38(19-26(40)30(42)44-4)10-8-29(41)37-28-16-21(7-9-35-28)39-13-14-45-27-18-36-24(17-25(27)39)22-15-20(33)5-6-23(22)34/h5-7,9,15-18,26H,8,10-14,19H2,1-4H3,(H,35,37,41)
InChIKeyYCAASRZHJXOEPI-UHFFFAOYSA-N
MW655.13 g/mol
LogP4.89
Rot. Bonds7

About 1-O-tert-butyl 2-O-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]piperazine-1,2-dicarboxylate

1-O-tert-butyl 2-O-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]piperazine-1,2-dicarboxylate (PubChem CID 162441395) has the molecular formula C32H36ClFN6O6 and a molecular weight of 655.13 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-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]piperazine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-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]piperazine-1,2-dicarboxylate
PubChem CID162441395
Molecular FormulaC32H36ClFN6O6
Molecular Weight655.13 g/mol
Exact Mass654.24
IUPAC Name1-O-tert-butyl 2-O-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]piperazine-1,2-dicarboxylate
SMILESCOC(=O)C1CN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H36ClFN6O6/c1-32(2,3)46-31(43)40-12-11-38(19-26(40)30(42)44-4)10-8-29(41)37-28-16-21(7-9-35-28)39-13-14-45-27-18-36-24(17-25(27)39)22-15-20(33)5-6-23(22)34/h5-7,9,15-18,26H,8,10-14,19H2,1-4H3,(H,35,37,41)
InChIKeyYCAASRZHJXOEPI-UHFFFAOYSA-N
XLogP4.89
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.13
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-O-tert-butyl 2-O-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]piperazine-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-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]piperazine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-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]piperazine-1,2-dicarboxylate (CID 162441395) is 1-O-tert-butyl 2-O-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]piperazine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-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]piperazine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-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]piperazine-1,2-dicarboxylate is COC(=O)C1CN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-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]piperazine-1,2-dicarboxylate?
The InChIKey is YCAASRZHJXOEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN6O6/c1-32(2,3)46-31(43)40-12-11-38(19-26(40)30(42)44-4)10-8-29(41)37-28-16-21(7-9-35-28)39-13-14-45-27-18-36-24(17-25(27)39)22-15-20(33)5-6-23(22)34/h5-7,9,15-18,26H,8,10-14,19H2,1-4H3,(H,35,37,41).
What are the key properties of 1-O-tert-butyl 2-O-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]piperazine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-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]piperazine-1,2-dicarboxylate has a molecular weight of 655.13 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-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]piperazine-1,2-dicarboxylate is sourced from PubChem (CID 162441395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).