N-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide

C24H31N3O2 — CID 92561643

IUPACN-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide
SMILESCC(=O)N(C)C1CCC2(CC1)CN(Cc1cccc(C)n1)Cc1ccccc1O2
InChIInChI=1S/C24H31N3O2/c1-18-7-6-9-21(25-18)16-27-15-20-8-4-5-10-23(20)29-24(17-27)13-11-22(12-14-24)26(3)19(2)28/h4-10,22H,11-17H2,1-3H3
InChIKeyAGHAHFUWVIVHDD-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.94
Rot. Bonds3

About N-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide

N-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide (PubChem CID 92561643) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide
PubChem CID92561643
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC NameN-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide
SMILESCC(=O)N(C)C1CCC2(CC1)CN(Cc1cccc(C)n1)Cc1ccccc1O2
InChIInChI=1S/C24H31N3O2/c1-18-7-6-9-21(25-18)16-27-15-20-8-4-5-10-23(20)29-24(17-27)13-11-22(12-14-24)26(3)19(2)28/h4-10,22H,11-17H2,1-3H3
InChIKeyAGHAHFUWVIVHDD-UHFFFAOYSA-N
XLogP3.94
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
CID 92550106
N-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
CID 92586728
N-[4-(3,3-dimethylbutanoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
CID 92548762
N-methyl-N-[4-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide
CID 92585776
N-methyl-N-[4-[(1S,2R)-2-methylcyclopropanecarbonyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide
CID 92583652
N-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
CID 92593061
N-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
CID 92548803
N-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
CID 92548759
2-(3-fluorophenyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide
CID 92609249
N-methyl-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine
CID 92595801
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 79261129
N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide
CID 92550119

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide?
The IUPAC name of N-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide (CID 92561643) is N-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide.
What is the SMILES notation for N-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide?
The canonical SMILES for N-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide is CC(=O)N(C)C1CCC2(CC1)CN(Cc1cccc(C)n1)Cc1ccccc1O2.
What is the InChIKey of N-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide?
The InChIKey is AGHAHFUWVIVHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-18-7-6-9-21(25-18)16-27-15-20-8-4-5-10-23(20)29-24(17-27)13-11-22(12-14-24)26(3)19(2)28/h4-10,22H,11-17H2,1-3H3.
What are the key properties of N-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide?
N-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide has a molecular weight of 393.53 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide is sourced from PubChem (CID 92561643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).