tert-butyl 4-[8-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-3-yl]piperazine-1-carboxylate

C26H34N6O6 — CID 10075565

About tert-butyl 4-[8-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-3-yl]piperazine-1-carboxylate

tert-butyl 4-[8-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-3-yl]piperazine-1-carboxylate (PubChem CID 10075565) has the molecular formula C26H34N6O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is tert-butyl 4-[8-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-3-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[8-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-3-yl]piperazine-1-carboxylate
• PubChem CID: 10075565
• Molecular Formula: C26H34N6O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.25
• IUPAC Name: tert-butyl 4-[8-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-3-yl]piperazine-1-carboxylate
• SMILES: CC(=O)NC[C@H]1CN(c2ccc3c(c2)OCCc2c(N4CCN(C(=O)OC(C)(C)C)CC4)n[nH]c2-3)C(=O)O1
• InChI: InChI=1S/C26H34N6O6/c1-16(33)27-14-18-15-32(25(35)37-18)17-5-6-19-21(13-17)36-12-7-20-22(19)28-29-23(20)30-8-10-31(11-9-30)24(34)38-26(2,3)4/h5-6,13,18H,7-12,14-15H2,1-4H3,(H,27,33)(H,28,29)/t18-/m0/s1
• InChIKey: LUTPRTMUSXNXMI-SFHVURJKSA-N
• XLogP: 2.53
• TPSA: 129.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-3-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[8-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-3-yl]piperazine-1-carboxylate (CID 10075565) is tert-butyl 4-[8-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-3-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[8-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-3-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[8-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-3-yl]piperazine-1-carboxylate is CC(=O)NC[C@H]1CN(c2ccc3c(c2)OCCc2c(N4CCN(C(=O)OC(C)(C)C)CC4)n[nH]c2-3)C(=O)O1.

What is the InChIKey of tert-butyl 4-[8-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-3-yl]piperazine-1-carboxylate?

The InChIKey is LUTPRTMUSXNXMI-SFHVURJKSA-N. The full InChI is InChI=1S/C26H34N6O6/c1-16(33)27-14-18-15-32(25(35)37-18)17-5-6-19-21(13-17)36-12-7-20-22(19)28-29-23(20)30-8-10-31(11-9-30)24(34)38-26(2,3)4/h5-6,13,18H,7-12,14-15H2,1-4H3,(H,27,33)(H,28,29)/t18-/m0/s1.

What are the key properties of tert-butyl 4-[8-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-3-yl]piperazine-1-carboxylate?

tert-butyl 4-[8-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-3-yl]piperazine-1-carboxylate has a molecular weight of 526.59 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[8-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazol-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 10075565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).