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

C33H35FN6O5 — CID 146892872

IUPAC1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc4c(c3)N(C(C)=O)CCO4)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C33H35FN6O5/c1-21-28(18-27(42)15-25-20-38(11-13-43-3)45-32(25)23-9-10-35-30(34)17-23)40(26-7-5-4-6-8-26)37-31(21)24-16-29-33(36-19-24)44-14-12-39(29)22(2)41/h4-10,16-17,19,25,32H,11-15,18,20H2,1-3H3/t25-,32+/m1/s1
InChIKeyTUNAXGGBVPUXGR-GOXGLGGOSA-N
MW614.68 g/mol
LogP4.27
Rot. Bonds10

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

1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one (PubChem CID 146892872) has the molecular formula C33H35FN6O5 and a molecular weight of 614.68 g/mol. Its IUPAC name is 1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one
PubChem CID146892872
Molecular FormulaC33H35FN6O5
Molecular Weight614.68 g/mol
Exact Mass614.27
IUPAC Name1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc4c(c3)N(C(C)=O)CCO4)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C33H35FN6O5/c1-21-28(18-27(42)15-25-20-38(11-13-43-3)45-32(25)23-9-10-35-30(34)17-23)40(26-7-5-4-6-8-26)37-31(21)24-16-29-33(36-19-24)44-14-12-39(29)22(2)41/h4-10,16-17,19,25,32H,11-15,18,20H2,1-3H3/t25-,32+/m1/s1
InChIKeyTUNAXGGBVPUXGR-GOXGLGGOSA-N
XLogP4.27
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.68
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one?
The IUPAC name of 1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one (CID 146892872) is 1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one.
What is the SMILES notation for 1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one?
The canonical SMILES for 1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc4c(c3)N(C(C)=O)CCO4)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of 1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one?
The InChIKey is TUNAXGGBVPUXGR-GOXGLGGOSA-N. The full InChI is InChI=1S/C33H35FN6O5/c1-21-28(18-27(42)15-25-20-38(11-13-43-3)45-32(25)23-9-10-35-30(34)17-23)40(26-7-5-4-6-8-26)37-31(21)24-16-29-33(36-19-24)44-14-12-39(29)22(2)41/h4-10,16-17,19,25,32H,11-15,18,20H2,1-3H3/t25-,32+/m1/s1.
What are the key properties of 1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one?
1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one has a molecular weight of 614.68 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one is sourced from PubChem (CID 146892872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).