2-(3-fluorophenyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide

C24H29FN2O2 — CID 92609249

IUPAC2-(3-fluorophenyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide
SMILESCN1Cc2ccccc2OC2(CCC(N(C)C(=O)Cc3cccc(F)c3)CC2)C1
InChIInChI=1S/C24H29FN2O2/c1-26-16-19-7-3-4-9-22(19)29-24(17-26)12-10-21(11-13-24)27(2)23(28)15-18-6-5-8-20(25)14-18/h3-9,14,21H,10-13,15-17H2,1-2H3
InChIKeyOELLNDZZCXEAPZ-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.03
Rot. Bonds3

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

2-(3-fluorophenyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide (PubChem CID 92609249) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide
PubChem CID92609249
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name2-(3-fluorophenyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide
SMILESCN1Cc2ccccc2OC2(CCC(N(C)C(=O)Cc3cccc(F)c3)CC2)C1
InChIInChI=1S/C24H29FN2O2/c1-26-16-19-7-3-4-9-22(19)29-24(17-26)12-10-21(11-13-24)27(2)23(28)15-18-6-5-8-20(25)14-18/h3-9,14,21H,10-13,15-17H2,1-2H3
InChIKeyOELLNDZZCXEAPZ-UHFFFAOYSA-N
XLogP4.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide?
The IUPAC name of 2-(3-fluorophenyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide (CID 92609249) is 2-(3-fluorophenyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide is CN1Cc2ccccc2OC2(CCC(N(C)C(=O)Cc3cccc(F)c3)CC2)C1.
What is the InChIKey of 2-(3-fluorophenyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide?
The InChIKey is OELLNDZZCXEAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-26-16-19-7-3-4-9-22(19)29-24(17-26)12-10-21(11-13-24)27(2)23(28)15-18-6-5-8-20(25)14-18/h3-9,14,21H,10-13,15-17H2,1-2H3.
What are the key properties of 2-(3-fluorophenyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide?
2-(3-fluorophenyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide has a molecular weight of 396.51 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide is sourced from PubChem (CID 92609249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).