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

C22H32N2O3 — CID 92585776

IUPACN-methyl-N-[4-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide
SMILESCC[C@@H](C)C(=O)N1Cc2ccccc2OC2(CCC(N(C)C(C)=O)CC2)C1
InChIInChI=1S/C22H32N2O3/c1-5-16(2)21(26)24-14-18-8-6-7-9-20(18)27-22(15-24)12-10-19(11-13-22)23(4)17(3)25/h6-9,16,19H,5,10-15H2,1-4H3/t16-,19?,22?/m1/s1
InChIKeyNTEACTOZBKRKMQ-IDMYKUQPSA-N
MW372.51 g/mol
LogP3.61
Rot. Bonds3

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

N-methyl-N-[4-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide (PubChem CID 92585776) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is N-methyl-N-[4-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[4-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide
PubChem CID92585776
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC NameN-methyl-N-[4-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide
SMILESCC[C@@H](C)C(=O)N1Cc2ccccc2OC2(CCC(N(C)C(C)=O)CC2)C1
InChIInChI=1S/C22H32N2O3/c1-5-16(2)21(26)24-14-18-8-6-7-9-20(18)27-22(15-24)12-10-19(11-13-22)23(4)17(3)25/h6-9,16,19H,5,10-15H2,1-4H3/t16-,19?,22?/m1/s1
InChIKeyNTEACTOZBKRKMQ-IDMYKUQPSA-N
XLogP3.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide?
The IUPAC name of N-methyl-N-[4-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide (CID 92585776) is N-methyl-N-[4-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide.
What is the SMILES notation for N-methyl-N-[4-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide?
The canonical SMILES for N-methyl-N-[4-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide is CC[C@@H](C)C(=O)N1Cc2ccccc2OC2(CCC(N(C)C(C)=O)CC2)C1.
What is the InChIKey of N-methyl-N-[4-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide?
The InChIKey is NTEACTOZBKRKMQ-IDMYKUQPSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-5-16(2)21(26)24-14-18-8-6-7-9-20(18)27-22(15-24)12-10-19(11-13-22)23(4)17(3)25/h6-9,16,19H,5,10-15H2,1-4H3/t16-,19?,22?/m1/s1.
What are the key properties of N-methyl-N-[4-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide?
N-methyl-N-[4-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide has a molecular weight of 372.51 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide is sourced from PubChem (CID 92585776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).