N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide

C23H35N3O2 — CID 92584032

IUPACN-methyl-2-[(3R)-3-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide
SMILESC[C@@H]1CCCN(CC(=O)N(C)C2CCC3(CC2)CNCc2ccccc2O3)C1
InChIInChI=1S/C23H35N3O2/c1-18-6-5-13-26(15-18)16-22(27)25(2)20-9-11-23(12-10-20)17-24-14-19-7-3-4-8-21(19)28-23/h3-4,7-8,18,20,24H,5-6,9-17H2,1-2H3/t18-,20?,23?/m1/s1
InChIKeyFLZNSYCMRNNKJH-TWEIKEKHSA-N
MW385.55 g/mol
LogP3.04
Rot. Bonds3

About N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide

N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide (PubChem CID 92584032) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide.

Molecular Properties

Compound NameN-methyl-2-[(3R)-3-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide
PubChem CID92584032
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC NameN-methyl-2-[(3R)-3-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide
SMILESC[C@@H]1CCCN(CC(=O)N(C)C2CCC3(CC2)CNCc2ccccc2O3)C1
InChIInChI=1S/C23H35N3O2/c1-18-6-5-13-26(15-18)16-22(27)25(2)20-9-11-23(12-10-20)17-24-14-19-7-3-4-8-21(19)28-23/h3-4,7-8,18,20,24H,5-6,9-17H2,1-2H3/t18-,20?,23?/m1/s1
InChIKeyFLZNSYCMRNNKJH-TWEIKEKHSA-N
XLogP3.04
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide?
The IUPAC name of N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide (CID 92584032) is N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide.
What is the SMILES notation for N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide?
The canonical SMILES for N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide is C[C@@H]1CCCN(CC(=O)N(C)C2CCC3(CC2)CNCc2ccccc2O3)C1.
What is the InChIKey of N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide?
The InChIKey is FLZNSYCMRNNKJH-TWEIKEKHSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-18-6-5-13-26(15-18)16-22(27)25(2)20-9-11-23(12-10-20)17-24-14-19-7-3-4-8-21(19)28-23/h3-4,7-8,18,20,24H,5-6,9-17H2,1-2H3/t18-,20?,23?/m1/s1.
What are the key properties of N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide?
N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide has a molecular weight of 385.55 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylacetamide is sourced from PubChem (CID 92584032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).