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

C31H33FN8O5 — CID 135230440

IUPAC1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)N(C(C)=O)CCO4)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C31H33FN8O5/c1-19-27(22-15-25-30(34-17-22)44-14-12-39(25)20(2)41)37-40(23-7-5-4-6-8-23)29(19)36-31(42)35-24-18-38(11-13-43-3)45-28(24)21-9-10-33-26(32)16-21/h4-10,15-17,24,28H,11-14,18H2,1-3H3,(H2,35,36,42)/t24-,28+/m1/s1
InChIKeyXDPKVORBTZTTIX-YWEHKCAJSA-N
MW616.65 g/mol
LogP3.65
Rot. Bonds8

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

1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (PubChem CID 135230440) has the molecular formula C31H33FN8O5 and a molecular weight of 616.65 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,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.

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,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
PubChem CID135230440
Molecular FormulaC31H33FN8O5
Molecular Weight616.65 g/mol
Exact Mass616.26
IUPAC Name1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)N(C(C)=O)CCO4)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C31H33FN8O5/c1-19-27(22-15-25-30(34-17-22)44-14-12-39(25)20(2)41)37-40(23-7-5-4-6-8-23)29(19)36-31(42)35-24-18-38(11-13-43-3)45-28(24)21-9-10-33-26(32)16-21/h4-10,15-17,24,28H,11-14,18H2,1-3H3,(H2,35,36,42)/t24-,28+/m1/s1
InChIKeyXDPKVORBTZTTIX-YWEHKCAJSA-N
XLogP3.65
TPSA135.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.65
LogP ≤ 53.65
H-Bond Donors ≤ 52
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,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?
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,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (CID 135230440) is 1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.
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,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?
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,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(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,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?
The InChIKey is XDPKVORBTZTTIX-YWEHKCAJSA-N. The full InChI is InChI=1S/C31H33FN8O5/c1-19-27(22-15-25-30(34-17-22)44-14-12-39(25)20(2)41)37-40(23-7-5-4-6-8-23)29(19)36-31(42)35-24-18-38(11-13-43-3)45-28(24)21-9-10-33-26(32)16-21/h4-10,15-17,24,28H,11-14,18H2,1-3H3,(H2,35,36,42)/t24-,28+/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,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?
1-[3-(1-acetyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea has a molecular weight of 616.65 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 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,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea is sourced from PubChem (CID 135230440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).