(2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one

C22H24N2O3 — CID 51585751

IUPAC(2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
SMILESCc1ccc(CC(=O)N2CCC[C@]3(CNC(=O)c4ccccc4O3)C2)cc1
InChIInChI=1S/C22H24N2O3/c1-16-7-9-17(10-8-16)13-20(25)24-12-4-11-22(15-24)14-23-21(26)18-5-2-3-6-19(18)27-22/h2-3,5-10H,4,11-15H2,1H3,(H,23,26)/t22-/m0/s1
InChIKeyYJTNUSPGSZZUDL-QFIPXVFZSA-N
MW364.44 g/mol
LogP2.72
Rot. Bonds2

About (2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one

(2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one (PubChem CID 51585751) has the molecular formula C22H24N2O3 and a molecular weight of 364.44 g/mol. Its IUPAC name is (2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one.

Molecular Properties

Compound Name(2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
PubChem CID51585751
Molecular FormulaC22H24N2O3
Molecular Weight364.44 g/mol
Exact Mass364.18
IUPAC Name(2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
SMILESCc1ccc(CC(=O)N2CCC[C@]3(CNC(=O)c4ccccc4O3)C2)cc1
InChIInChI=1S/C22H24N2O3/c1-16-7-9-17(10-8-16)13-20(25)24-12-4-11-22(15-24)14-23-21(26)18-5-2-3-6-19(18)27-22/h2-3,5-10H,4,11-15H2,1H3,(H,23,26)/t22-/m0/s1
InChIKeyYJTNUSPGSZZUDL-QFIPXVFZSA-N
XLogP2.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The IUPAC name of (2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one (CID 51585751) is (2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one.
What is the SMILES notation for (2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The canonical SMILES for (2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one is Cc1ccc(CC(=O)N2CCC[C@]3(CNC(=O)c4ccccc4O3)C2)cc1.
What is the InChIKey of (2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The InChIKey is YJTNUSPGSZZUDL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-16-7-9-17(10-8-16)13-20(25)24-12-4-11-22(15-24)14-23-21(26)18-5-2-3-6-19(18)27-22/h2-3,5-10H,4,11-15H2,1H3,(H,23,26)/t22-/m0/s1.
What are the key properties of (2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
(2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one has a molecular weight of 364.44 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one is sourced from PubChem (CID 51585751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).