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

C23H22N4O4 — CID 10002092

IUPACN-[[(5S)-2-oxo-3-(3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl)-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc3c(c2)OCCc2c(-c4ccccc4)n[nH]c2-3)C(=O)O1
InChIInChI=1S/C23H22N4O4/c1-14(28)24-12-17-13-27(23(29)31-17)16-7-8-18-20(11-16)30-10-9-19-21(25-26-22(18)19)15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-13H2,1H3,(H,24,28)(H,25,26)/t17-/m0/s1
InChIKeyMLQWQAWSKNXCGH-KRWDZBQOSA-N
MW418.45 g/mol
LogP3.14
Rot. Bonds4

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

N-[[(5S)-2-oxo-3-(3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl)-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10002092) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[[(5S)-2-oxo-3-(3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl)-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-2-oxo-3-(3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl)-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10002092
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC NameN-[[(5S)-2-oxo-3-(3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl)-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc3c(c2)OCCc2c(-c4ccccc4)n[nH]c2-3)C(=O)O1
InChIInChI=1S/C23H22N4O4/c1-14(28)24-12-17-13-27(23(29)31-17)16-7-8-18-20(11-16)30-10-9-19-21(25-26-22(18)19)15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-13H2,1H3,(H,24,28)(H,25,26)/t17-/m0/s1
InChIKeyMLQWQAWSKNXCGH-KRWDZBQOSA-N
XLogP3.14
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-2-oxo-3-(3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl)-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-2-oxo-3-(3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl)-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10002092) is N-[[(5S)-2-oxo-3-(3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl)-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-2-oxo-3-(3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl)-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-2-oxo-3-(3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl)-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc3c(c2)OCCc2c(-c4ccccc4)n[nH]c2-3)C(=O)O1.
What is the InChIKey of N-[[(5S)-2-oxo-3-(3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl)-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is MLQWQAWSKNXCGH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14(28)24-12-17-13-27(23(29)31-17)16-7-8-18-20(11-16)30-10-9-19-21(25-26-22(18)19)15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-13H2,1H3,(H,24,28)(H,25,26)/t17-/m0/s1.
What are the key properties of N-[[(5S)-2-oxo-3-(3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl)-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-2-oxo-3-(3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl)-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 418.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-2-oxo-3-(3-phenyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-8-yl)-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10002092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).