N-tert-butyl-2-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide

C21H33N3O4S — CID 95854105

IUPACN-tert-butyl-2-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide
SMILESCc1ccc2c(c1)CN(S(C)(=O)=O)CC1(CCN(CC(=O)NC(C)(C)C)CC1)O2
InChIInChI=1S/C21H33N3O4S/c1-16-6-7-18-17(12-16)13-24(29(5,26)27)15-21(28-18)8-10-23(11-9-21)14-19(25)22-20(2,3)4/h6-7,12H,8-11,13-15H2,1-5H3,(H,22,25)
InChIKeyLFZOVRSRVMJGFW-UHFFFAOYSA-N
MW423.58 g/mol
LogP1.90
Rot. Bonds3

About N-tert-butyl-2-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide

N-tert-butyl-2-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide (PubChem CID 95854105) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-tert-butyl-2-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide
PubChem CID95854105
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC NameN-tert-butyl-2-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide
SMILESCc1ccc2c(c1)CN(S(C)(=O)=O)CC1(CCN(CC(=O)NC(C)(C)C)CC1)O2
InChIInChI=1S/C21H33N3O4S/c1-16-6-7-18-17(12-16)13-24(29(5,26)27)15-21(28-18)8-10-23(11-9-21)14-19(25)22-20(2,3)4/h6-7,12H,8-11,13-15H2,1-5H3,(H,22,25)
InChIKeyLFZOVRSRVMJGFW-UHFFFAOYSA-N
XLogP1.90
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide?
The IUPAC name of N-tert-butyl-2-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide (CID 95854105) is N-tert-butyl-2-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide.
What is the SMILES notation for N-tert-butyl-2-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide?
The canonical SMILES for N-tert-butyl-2-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide is Cc1ccc2c(c1)CN(S(C)(=O)=O)CC1(CCN(CC(=O)NC(C)(C)C)CC1)O2.
What is the InChIKey of N-tert-butyl-2-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide?
The InChIKey is LFZOVRSRVMJGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-16-6-7-18-17(12-16)13-24(29(5,26)27)15-21(28-18)8-10-23(11-9-21)14-19(25)22-20(2,3)4/h6-7,12H,8-11,13-15H2,1-5H3,(H,22,25).
What are the key properties of N-tert-butyl-2-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide?
N-tert-butyl-2-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide has a molecular weight of 423.58 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide is sourced from PubChem (CID 95854105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).