1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-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

C31H30F2N4O4 — CID 158591417

IUPAC1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-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
SMILESCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc4c(c3)OCCO4)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C31H30F2N4O4/c1-3-36-18-22(30(41-36)20-9-10-25(32)26(33)14-20)13-24(38)16-27-19(2)29(35-37(27)23-7-5-4-6-8-23)21-15-28-31(34-17-21)40-12-11-39-28/h4-10,14-15,17,22,30H,3,11-13,16,18H2,1-2H3/t22-,30+/m1/s1
InChIKeyHUMHTICBRGSJHB-RCRUUEGKSA-N
MW560.60 g/mol
LogP5.42
Rot. Bonds8

About 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-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-ethyl-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 158591417) has the molecular formula C31H30F2N4O4 and a molecular weight of 560.60 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-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-ethyl-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 CID158591417
Molecular FormulaC31H30F2N4O4
Molecular Weight560.60 g/mol
Exact Mass560.22
IUPAC Name1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-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
SMILESCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc4c(c3)OCCO4)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C31H30F2N4O4/c1-3-36-18-22(30(41-36)20-9-10-25(32)26(33)14-20)13-24(38)16-27-19(2)29(35-37(27)23-7-5-4-6-8-23)21-15-28-31(34-17-21)40-12-11-39-28/h4-10,14-15,17,22,30H,3,11-13,16,18H2,1-2H3/t22-,30+/m1/s1
InChIKeyHUMHTICBRGSJHB-RCRUUEGKSA-N
XLogP5.42
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-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-ethyl-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-ethyl-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 158591417) is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-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-ethyl-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-ethyl-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 CCN1C[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-ethyl-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 HUMHTICBRGSJHB-RCRUUEGKSA-N. The full InChI is InChI=1S/C31H30F2N4O4/c1-3-36-18-22(30(41-36)20-9-10-25(32)26(33)14-20)13-24(38)16-27-19(2)29(35-37(27)23-7-5-4-6-8-23)21-15-28-31(34-17-21)40-12-11-39-28/h4-10,14-15,17,22,30H,3,11-13,16,18H2,1-2H3/t22-,30+/m1/s1.
What are the key properties of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-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-ethyl-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 560.60 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-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 158591417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).