1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-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

C32H34FN5O4 — CID 148926481

IUPAC1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-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(-c3ccc4c(c3)NCCO4)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C32H34FN5O4/c1-21-28(19-26(39)16-24-20-37(13-15-40-2)42-32(24)23-10-11-35-30(33)18-23)38(25-6-4-3-5-7-25)36-31(21)22-8-9-29-27(17-22)34-12-14-41-29/h3-11,17-18,24,32,34H,12-16,19-20H2,1-2H3/t24-,32+/m1/s1
InChIKeyPLBWEBHJNBOXNP-QNLPTKCRSA-N
MW571.65 g/mol
LogP4.94
Rot. Bonds10

About 1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-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-(3,4-dihydro-2H-1,4-benzoxazin-6-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 148926481) has the molecular formula C32H34FN5O4 and a molecular weight of 571.65 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-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-(3,4-dihydro-2H-1,4-benzoxazin-6-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 CID148926481
Molecular FormulaC32H34FN5O4
Molecular Weight571.65 g/mol
Exact Mass571.26
IUPAC Name1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-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(-c3ccc4c(c3)NCCO4)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C32H34FN5O4/c1-21-28(19-26(39)16-24-20-37(13-15-40-2)42-32(24)23-10-11-35-30(33)18-23)38(25-6-4-3-5-7-25)36-31(21)22-8-9-29-27(17-22)34-12-14-41-29/h3-11,17-18,24,32,34H,12-16,19-20H2,1-2H3/t24-,32+/m1/s1
InChIKeyPLBWEBHJNBOXNP-QNLPTKCRSA-N
XLogP4.94
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3,4-dihydro-2H-1,4-benzoxazin-6-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-(3,4-dihydro-2H-1,4-benzoxazin-6-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 148926481) is 1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-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-(3,4-dihydro-2H-1,4-benzoxazin-6-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-(3,4-dihydro-2H-1,4-benzoxazin-6-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(-c3ccc4c(c3)NCCO4)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of 1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-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 PLBWEBHJNBOXNP-QNLPTKCRSA-N. The full InChI is InChI=1S/C32H34FN5O4/c1-21-28(19-26(39)16-24-20-37(13-15-40-2)42-32(24)23-10-11-35-30(33)18-23)38(25-6-4-3-5-7-25)36-31(21)22-8-9-29-27(17-22)34-12-14-41-29/h3-11,17-18,24,32,34H,12-16,19-20H2,1-2H3/t24-,32+/m1/s1.
What are the key properties of 1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-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-(3,4-dihydro-2H-1,4-benzoxazin-6-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 571.65 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-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 148926481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).