tert-butyl 7-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate

C34H39FN8O6 — CID 135230707

IUPACtert-butyl 7-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)OCCN4C(=O)OC(C)(C)C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C34H39FN8O6/c1-21-28(23-17-26-31(37-19-23)42(14-16-47-26)33(45)48-34(2,3)4)40-43(24-9-7-6-8-10-24)30(21)39-32(44)38-25-20-41(13-15-46-5)49-29(25)22-11-12-36-27(35)18-22/h6-12,17-19,25,29H,13-16,20H2,1-5H3,(H2,38,39,44)/t25-,29+/m1/s1
InChIKeyDDAOGOLYDAZXOJ-IRPSRAIASA-N
MW674.73 g/mol
LogP5.04
Rot. Bonds8

About tert-butyl 7-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate

tert-butyl 7-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (PubChem CID 135230707) has the molecular formula C34H39FN8O6 and a molecular weight of 674.73 g/mol. Its IUPAC name is tert-butyl 7-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
PubChem CID135230707
Molecular FormulaC34H39FN8O6
Molecular Weight674.73 g/mol
Exact Mass674.30
IUPAC Nametert-butyl 7-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)OCCN4C(=O)OC(C)(C)C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C34H39FN8O6/c1-21-28(23-17-26-31(37-19-23)42(14-16-47-26)33(45)48-34(2,3)4)40-43(24-9-7-6-8-10-24)30(21)39-32(44)38-25-20-41(13-15-46-5)49-29(25)22-11-12-36-27(35)18-22/h6-12,17-19,25,29H,13-16,20H2,1-5H3,(H2,38,39,44)/t25-,29+/m1/s1
InChIKeyDDAOGOLYDAZXOJ-IRPSRAIASA-N
XLogP5.04
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.73
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 7-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-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 7-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The IUPAC name of tert-butyl 7-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (CID 135230707) is tert-butyl 7-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 7-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)OCCN4C(=O)OC(C)(C)C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of tert-butyl 7-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The InChIKey is DDAOGOLYDAZXOJ-IRPSRAIASA-N. The full InChI is InChI=1S/C34H39FN8O6/c1-21-28(23-17-26-31(37-19-23)42(14-16-47-26)33(45)48-34(2,3)4)40-43(24-9-7-6-8-10-24)30(21)39-32(44)38-25-20-41(13-15-46-5)49-29(25)22-11-12-36-27(35)18-22/h6-12,17-19,25,29H,13-16,20H2,1-5H3,(H2,38,39,44)/t25-,29+/m1/s1.
What are the key properties of tert-butyl 7-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
tert-butyl 7-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate has a molecular weight of 674.73 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 135230707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).