1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one

C32H32F2N4O5 — CID 147462953

IUPAC1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc4c(c3)OCCO4)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C32H32F2N4O5/c1-20-28(17-25(39)14-23-19-37(10-11-40-2)43-31(23)21-8-9-26(33)27(34)15-21)38(24-6-4-3-5-7-24)36-30(20)22-16-29-32(35-18-22)42-13-12-41-29/h3-9,15-16,18,23,31H,10-14,17,19H2,1-2H3/t23-,31+/m1/s1
InChIKeyFAGUUCWVGDQFRJ-IPBJYNAHSA-N
MW590.63 g/mol
LogP5.04
Rot. Bonds10

About 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one

1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 147462953) has the molecular formula C32H32F2N4O5 and a molecular weight of 590.63 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
PubChem CID147462953
Molecular FormulaC32H32F2N4O5
Molecular Weight590.63 g/mol
Exact Mass590.23
IUPAC Name1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc4c(c3)OCCO4)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C32H32F2N4O5/c1-20-28(17-25(39)14-23-19-37(10-11-40-2)43-31(23)21-8-9-26(33)27(34)15-21)38(24-6-4-3-5-7-24)36-30(20)22-16-29-32(35-18-22)42-13-12-41-29/h3-9,15-16,18,23,31H,10-14,17,19H2,1-2H3/t23-,31+/m1/s1
InChIKeyFAGUUCWVGDQFRJ-IPBJYNAHSA-N
XLogP5.04
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-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-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
The IUPAC name of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (CID 147462953) is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
The canonical SMILES for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc4c(c3)OCCO4)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.
What is the InChIKey of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
The InChIKey is FAGUUCWVGDQFRJ-IPBJYNAHSA-N. The full InChI is InChI=1S/C32H32F2N4O5/c1-20-28(17-25(39)14-23-19-37(10-11-40-2)43-31(23)21-8-9-26(33)27(34)15-21)38(24-6-4-3-5-7-24)36-30(20)22-16-29-32(35-18-22)42-13-12-41-29/h3-9,15-16,18,23,31H,10-14,17,19H2,1-2H3/t23-,31+/m1/s1.
What are the key properties of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 590.63 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 147462953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).