N-[[(5S)-2-oxo-3-[1-(2,2,2-trifluoroethyl)-4,10-dihydro-[1]benzoxepino[3,4-d]pyrazol-7-yl]-1,3-oxazolidin-5-yl]methyl]acetamide

C19H19F3N4O4 — CID 10002449

IUPACN-[[(5S)-2-oxo-3-[1-(2,2,2-trifluoroethyl)-4,10-dihydro-[1]benzoxepino[3,4-d]pyrazol-7-yl]-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc3c(c2)OCc2cnn(CC(F)(F)F)c2C3)C(=O)O1
InChIInChI=1S/C19H19F3N4O4/c1-11(27)23-7-15-8-25(18(28)30-15)14-3-2-12-4-16-13(9-29-17(12)5-14)6-24-26(16)10-19(20,21)22/h2-3,5-6,15H,4,7-10H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyZHEBEVZJMNBPLP-HNNXBMFYSA-N
MW424.38 g/mol
LogP2.39
Rot. Bonds4

About N-[[(5S)-2-oxo-3-[1-(2,2,2-trifluoroethyl)-4,10-dihydro-[1]benzoxepino[3,4-d]pyrazol-7-yl]-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-2-oxo-3-[1-(2,2,2-trifluoroethyl)-4,10-dihydro-[1]benzoxepino[3,4-d]pyrazol-7-yl]-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10002449) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is N-[[(5S)-2-oxo-3-[1-(2,2,2-trifluoroethyl)-4,10-dihydro-[1]benzoxepino[3,4-d]pyrazol-7-yl]-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-2-oxo-3-[1-(2,2,2-trifluoroethyl)-4,10-dihydro-[1]benzoxepino[3,4-d]pyrazol-7-yl]-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10002449
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC NameN-[[(5S)-2-oxo-3-[1-(2,2,2-trifluoroethyl)-4,10-dihydro-[1]benzoxepino[3,4-d]pyrazol-7-yl]-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc3c(c2)OCc2cnn(CC(F)(F)F)c2C3)C(=O)O1
InChIInChI=1S/C19H19F3N4O4/c1-11(27)23-7-15-8-25(18(28)30-15)14-3-2-12-4-16-13(9-29-17(12)5-14)6-24-26(16)10-19(20,21)22/h2-3,5-6,15H,4,7-10H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyZHEBEVZJMNBPLP-HNNXBMFYSA-N
XLogP2.39
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(5S)-2-oxo-3-[1-(2,2,2-trifluoroethyl)-4,10-dihydro-[1]benzoxepino[3,4-d]pyrazol-7-yl]-1,3-oxazolidin-5-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-2-oxo-3-[1-(2,2,2-trifluoroethyl)-4,10-dihydro-[1]benzoxepino[3,4-d]pyrazol-7-yl]-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-2-oxo-3-[1-(2,2,2-trifluoroethyl)-4,10-dihydro-[1]benzoxepino[3,4-d]pyrazol-7-yl]-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10002449) is N-[[(5S)-2-oxo-3-[1-(2,2,2-trifluoroethyl)-4,10-dihydro-[1]benzoxepino[3,4-d]pyrazol-7-yl]-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-2-oxo-3-[1-(2,2,2-trifluoroethyl)-4,10-dihydro-[1]benzoxepino[3,4-d]pyrazol-7-yl]-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-2-oxo-3-[1-(2,2,2-trifluoroethyl)-4,10-dihydro-[1]benzoxepino[3,4-d]pyrazol-7-yl]-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc3c(c2)OCc2cnn(CC(F)(F)F)c2C3)C(=O)O1.
What is the InChIKey of N-[[(5S)-2-oxo-3-[1-(2,2,2-trifluoroethyl)-4,10-dihydro-[1]benzoxepino[3,4-d]pyrazol-7-yl]-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is ZHEBEVZJMNBPLP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c1-11(27)23-7-15-8-25(18(28)30-15)14-3-2-12-4-16-13(9-29-17(12)5-14)6-24-26(16)10-19(20,21)22/h2-3,5-6,15H,4,7-10H2,1H3,(H,23,27)/t15-/m0/s1.
What are the key properties of N-[[(5S)-2-oxo-3-[1-(2,2,2-trifluoroethyl)-4,10-dihydro-[1]benzoxepino[3,4-d]pyrazol-7-yl]-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-2-oxo-3-[1-(2,2,2-trifluoroethyl)-4,10-dihydro-[1]benzoxepino[3,4-d]pyrazol-7-yl]-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 424.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-2-oxo-3-[1-(2,2,2-trifluoroethyl)-4,10-dihydro-[1]benzoxepino[3,4-d]pyrazol-7-yl]-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10002449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).