2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide

C22H28N4O4 — CID 92559811

IUPAC2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
SMILESCc1ccc2c(c1)C(=O)N(CC(=O)Nc1ccnn1C(C)C)CC1(CCOCC1)O2
InChIInChI=1S/C22H28N4O4/c1-15(2)26-19(6-9-23-26)24-20(27)13-25-14-22(7-10-29-11-8-22)30-18-5-4-16(3)12-17(18)21(25)28/h4-6,9,12,15H,7-8,10-11,13-14H2,1-3H3,(H,24,27)
InChIKeyJGPKTLIVOUGJFR-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.79
Rot. Bonds4

About 2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide

2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide (PubChem CID 92559811) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
PubChem CID92559811
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
SMILESCc1ccc2c(c1)C(=O)N(CC(=O)Nc1ccnn1C(C)C)CC1(CCOCC1)O2
InChIInChI=1S/C22H28N4O4/c1-15(2)26-19(6-9-23-26)24-20(27)13-25-14-22(7-10-29-11-8-22)30-18-5-4-16(3)12-17(18)21(25)28/h4-6,9,12,15H,7-8,10-11,13-14H2,1-3H3,(H,24,27)
InChIKeyJGPKTLIVOUGJFR-UHFFFAOYSA-N
XLogP2.79
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The IUPAC name of 2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide (CID 92559811) is 2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide is Cc1ccc2c(c1)C(=O)N(CC(=O)Nc1ccnn1C(C)C)CC1(CCOCC1)O2.
What is the InChIKey of 2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The InChIKey is JGPKTLIVOUGJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15(2)26-19(6-9-23-26)24-20(27)13-25-14-22(7-10-29-11-8-22)30-18-5-4-16(3)12-17(18)21(25)28/h4-6,9,12,15H,7-8,10-11,13-14H2,1-3H3,(H,24,27).
What are the key properties of 2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide has a molecular weight of 412.49 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide is sourced from PubChem (CID 92559811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).