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

C18H14FN5O5 — CID 58746242

IUPAC(5R)-3-[7-fluoro-3-(1,2-oxazol-5-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESNC(=O)[C@H]1CN(c2ccc3c(c2F)OCCc2c-3n[nH]c2-c2ccno2)C(=O)O1
InChIInChI=1S/C18H14FN5O5/c19-13-10(24-7-12(17(20)25)28-18(24)26)2-1-9-14-8(4-6-27-16(9)13)15(23-22-14)11-3-5-21-29-11/h1-3,5,12H,4,6-7H2,(H2,20,25)(H,22,23)/t12-/m1/s1
InChIKeyHGZZETGQCYCUMY-GFCCVEGCSA-N
MW399.34 g/mol
LogP1.62
Rot. Bonds3

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

(5R)-3-[7-fluoro-3-(1,2-oxazol-5-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 58746242) has the molecular formula C18H14FN5O5 and a molecular weight of 399.34 g/mol. Its IUPAC name is (5R)-3-[7-fluoro-3-(1,2-oxazol-5-yl)-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-[7-fluoro-3-(1,2-oxazol-5-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID58746242
Molecular FormulaC18H14FN5O5
Molecular Weight399.34 g/mol
Exact Mass399.10
IUPAC Name(5R)-3-[7-fluoro-3-(1,2-oxazol-5-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESNC(=O)[C@H]1CN(c2ccc3c(c2F)OCCc2c-3n[nH]c2-c2ccno2)C(=O)O1
InChIInChI=1S/C18H14FN5O5/c19-13-10(24-7-12(17(20)25)28-18(24)26)2-1-9-14-8(4-6-27-16(9)13)15(23-22-14)11-3-5-21-29-11/h1-3,5,12H,4,6-7H2,(H2,20,25)(H,22,23)/t12-/m1/s1
InChIKeyHGZZETGQCYCUMY-GFCCVEGCSA-N
XLogP1.62
TPSA136.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[7-fluoro-3-(1,2-oxazol-5-yl)-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-[7-fluoro-3-(1,2-oxazol-5-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 58746242) is (5R)-3-[7-fluoro-3-(1,2-oxazol-5-yl)-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-[7-fluoro-3-(1,2-oxazol-5-yl)-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-[7-fluoro-3-(1,2-oxazol-5-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide is NC(=O)[C@H]1CN(c2ccc3c(c2F)OCCc2c-3n[nH]c2-c2ccno2)C(=O)O1.
What is the InChIKey of (5R)-3-[7-fluoro-3-(1,2-oxazol-5-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is HGZZETGQCYCUMY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H14FN5O5/c19-13-10(24-7-12(17(20)25)28-18(24)26)2-1-9-14-8(4-6-27-16(9)13)15(23-22-14)11-3-5-21-29-11/h1-3,5,12H,4,6-7H2,(H2,20,25)(H,22,23)/t12-/m1/s1.
What are the key properties of (5R)-3-[7-fluoro-3-(1,2-oxazol-5-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
(5R)-3-[7-fluoro-3-(1,2-oxazol-5-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 399.34 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[7-fluoro-3-(1,2-oxazol-5-yl)-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazol-8-yl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 58746242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).