(5R)-3-(3-ethyl-7-fluoro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide

C17H17FN4O4 — CID 58746341

IUPAC(5R)-3-(3-ethyl-7-fluoro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCCc1[nH]nc2c1CCOc1c-2ccc(N2C[C@H](C(N)=O)OC2=O)c1F
InChIInChI=1S/C17H17FN4O4/c1-2-10-8-5-6-25-15-9(14(8)21-20-10)3-4-11(13(15)18)22-7-12(16(19)23)26-17(22)24/h3-4,12H,2,5-7H2,1H3,(H2,19,23)(H,20,21)/t12-/m1/s1
InChIKeyRRRSIIWIPABVCG-GFCCVEGCSA-N
MW360.35 g/mol
LogP1.52
Rot. Bonds3

About (5R)-3-(3-ethyl-7-fluoro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide

(5R)-3-(3-ethyl-7-fluoro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 58746341) has the molecular formula C17H17FN4O4 and a molecular weight of 360.35 g/mol. Its IUPAC name is (5R)-3-(3-ethyl-7-fluoro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-3-(3-ethyl-7-fluoro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID58746341
Molecular FormulaC17H17FN4O4
Molecular Weight360.35 g/mol
Exact Mass360.12
IUPAC Name(5R)-3-(3-ethyl-7-fluoro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCCc1[nH]nc2c1CCOc1c-2ccc(N2C[C@H](C(N)=O)OC2=O)c1F
InChIInChI=1S/C17H17FN4O4/c1-2-10-8-5-6-25-15-9(14(8)21-20-10)3-4-11(13(15)18)22-7-12(16(19)23)26-17(22)24/h3-4,12H,2,5-7H2,1H3,(H2,19,23)(H,20,21)/t12-/m1/s1
InChIKeyRRRSIIWIPABVCG-GFCCVEGCSA-N
XLogP1.52
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-3-(3-ethyl-7-fluoro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3-ethyl-7-fluoro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (5R)-3-(3-ethyl-7-fluoro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide (CID 58746341) is (5R)-3-(3-ethyl-7-fluoro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (5R)-3-(3-ethyl-7-fluoro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (5R)-3-(3-ethyl-7-fluoro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide is CCc1[nH]nc2c1CCOc1c-2ccc(N2C[C@H](C(N)=O)OC2=O)c1F.
What is the InChIKey of (5R)-3-(3-ethyl-7-fluoro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is RRRSIIWIPABVCG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17FN4O4/c1-2-10-8-5-6-25-15-9(14(8)21-20-10)3-4-11(13(15)18)22-7-12(16(19)23)26-17(22)24/h3-4,12H,2,5-7H2,1H3,(H2,19,23)(H,20,21)/t12-/m1/s1.
What are the key properties of (5R)-3-(3-ethyl-7-fluoro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide?
(5R)-3-(3-ethyl-7-fluoro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 360.35 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3-ethyl-7-fluoro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl)-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 58746341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).