1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]propan-2-one

C32H35FN6O4 — CID 147325453

IUPAC1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc4c(c3)N(C)CCO4)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C32H35FN6O4/c1-21-27(18-26(40)15-24-20-38(12-13-41-3)43-31(24)22-9-10-34-29(33)17-22)39(25-7-5-4-6-8-25)36-30(21)23-16-28-32(35-19-23)42-14-11-37(28)2/h4-10,16-17,19,24,31H,11-15,18,20H2,1-3H3/t24-,31+/m1/s1
InChIKeyDAQATRWRSXJCRO-XJFCNFDWSA-N
MW586.67 g/mol
LogP4.36
Rot. Bonds10

About 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]propan-2-one

1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 147325453) has the molecular formula C32H35FN6O4 and a molecular weight of 586.67 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]propan-2-one
PubChem CID147325453
Molecular FormulaC32H35FN6O4
Molecular Weight586.67 g/mol
Exact Mass586.27
IUPAC Name1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc4c(c3)N(C)CCO4)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C32H35FN6O4/c1-21-27(18-26(40)15-24-20-38(12-13-41-3)43-31(24)22-9-10-34-29(33)17-22)39(25-7-5-4-6-8-25)36-30(21)23-16-28-32(35-19-23)42-14-11-37(28)2/h4-10,16-17,19,24,31H,11-15,18,20H2,1-3H3/t24-,31+/m1/s1
InChIKeyDAQATRWRSXJCRO-XJFCNFDWSA-N
XLogP4.36
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The IUPAC name of 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]propan-2-one (CID 147325453) is 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The canonical SMILES for 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc4c(c3)N(C)CCO4)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The InChIKey is DAQATRWRSXJCRO-XJFCNFDWSA-N. The full InChI is InChI=1S/C32H35FN6O4/c1-21-27(18-26(40)15-24-20-38(12-13-41-3)43-31(24)22-9-10-34-29(33)17-22)39(25-7-5-4-6-8-25)36-30(21)23-16-28-32(35-19-23)42-14-11-37(28)2/h4-10,16-17,19,24,31H,11-15,18,20H2,1-3H3/t24-,31+/m1/s1.
What are the key properties of 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]propan-2-one?
1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 586.67 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 147325453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).