4-methoxy-N-methyl-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylcyclohexane-1-carboxamide

C23H34N2O3 — CID 98135808

IUPAC4-methoxy-N-methyl-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylcyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)N(C)C2CCC3(CC2)CNCc2ccccc2O3)CC1
InChIInChI=1S/C23H34N2O3/c1-25(22(26)17-7-9-20(27-2)10-8-17)19-11-13-23(14-12-19)16-24-15-18-5-3-4-6-21(18)28-23/h3-6,17,19-20,24H,7-16H2,1-2H3
InChIKeyXKBNARBFDIVIGB-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.51
Rot. Bonds3

About 4-methoxy-N-methyl-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylcyclohexane-1-carboxamide

4-methoxy-N-methyl-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylcyclohexane-1-carboxamide (PubChem CID 98135808) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is 4-methoxy-N-methyl-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylcyclohexane-1-carboxamide
PubChem CID98135808
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name4-methoxy-N-methyl-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylcyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)N(C)C2CCC3(CC2)CNCc2ccccc2O3)CC1
InChIInChI=1S/C23H34N2O3/c1-25(22(26)17-7-9-20(27-2)10-8-17)19-11-13-23(14-12-19)16-24-15-18-5-3-4-6-21(18)28-23/h3-6,17,19-20,24H,7-16H2,1-2H3
InChIKeyXKBNARBFDIVIGB-UHFFFAOYSA-N
XLogP3.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-methoxy-N-methyl-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylcyclohexane-1-carboxamide (CID 98135808) is 4-methoxy-N-methyl-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-methoxy-N-methyl-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-methoxy-N-methyl-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylcyclohexane-1-carboxamide is COC1CCC(C(=O)N(C)C2CCC3(CC2)CNCc2ccccc2O3)CC1.
What is the InChIKey of 4-methoxy-N-methyl-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylcyclohexane-1-carboxamide?
The InChIKey is XKBNARBFDIVIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-25(22(26)17-7-9-20(27-2)10-8-17)19-11-13-23(14-12-19)16-24-15-18-5-3-4-6-21(18)28-23/h3-6,17,19-20,24H,7-16H2,1-2H3.
What are the key properties of 4-methoxy-N-methyl-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylcyclohexane-1-carboxamide?
4-methoxy-N-methyl-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylcyclohexane-1-carboxamide has a molecular weight of 386.54 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 98135808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).