N-[[(5S)-3-[3-(4-fluorophenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C23H21FN4O4 — CID 10478163

IUPACN-[[(5S)-3-[3-(4-fluorophenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc3c(c2)OCCc2c(-c4ccc(F)cc4)n[nH]c2-3)C(=O)O1
InChIInChI=1S/C23H21FN4O4/c1-13(29)25-11-17-12-28(23(30)32-17)16-6-7-18-20(10-16)31-9-8-19-21(26-27-22(18)19)14-2-4-15(24)5-3-14/h2-7,10,17H,8-9,11-12H2,1H3,(H,25,29)(H,26,27)/t17-/m0/s1
InChIKeyNJZAPKWXZCBWAT-KRWDZBQOSA-N
MW436.44 g/mol
LogP3.28
Rot. Bonds4

About N-[[(5S)-3-[3-(4-fluorophenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-(4-fluorophenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10478163) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is N-[[(5S)-3-[3-(4-fluorophenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-(4-fluorophenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10478163
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC NameN-[[(5S)-3-[3-(4-fluorophenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc3c(c2)OCCc2c(-c4ccc(F)cc4)n[nH]c2-3)C(=O)O1
InChIInChI=1S/C23H21FN4O4/c1-13(29)25-11-17-12-28(23(30)32-17)16-6-7-18-20(10-16)31-9-8-19-21(26-27-22(18)19)14-2-4-15(24)5-3-14/h2-7,10,17H,8-9,11-12H2,1H3,(H,25,29)(H,26,27)/t17-/m0/s1
InChIKeyNJZAPKWXZCBWAT-KRWDZBQOSA-N
XLogP3.28
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-(4-fluorophenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-(4-fluorophenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10478163) is N-[[(5S)-3-[3-(4-fluorophenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-(4-fluorophenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-(4-fluorophenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc3c(c2)OCCc2c(-c4ccc(F)cc4)n[nH]c2-3)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-(4-fluorophenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is NJZAPKWXZCBWAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-13(29)25-11-17-12-28(23(30)32-17)16-6-7-18-20(10-16)31-9-8-19-21(26-27-22(18)19)14-2-4-15(24)5-3-14/h2-7,10,17H,8-9,11-12H2,1H3,(H,25,29)(H,26,27)/t17-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-(4-fluorophenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-(4-fluorophenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 436.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-(4-fluorophenyl)-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10478163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).