N-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide

C24H27FN2O3 — CID 92548803

IUPACN-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCC2(CC1)CN(C(=O)c1cccc(F)c1)Cc1ccccc1O2
InChIInChI=1S/C24H27FN2O3/c1-17(28)26(2)21-10-12-24(13-11-21)16-27(15-19-6-3-4-9-22(19)30-24)23(29)18-7-5-8-20(25)14-18/h3-9,14,21H,10-13,15-16H2,1-2H3
InChIKeyOLXDCCLLCCMDAD-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.02
Rot. Bonds2

About N-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide

N-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide (PubChem CID 92548803) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is N-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
PubChem CID92548803
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC NameN-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCC2(CC1)CN(C(=O)c1cccc(F)c1)Cc1ccccc1O2
InChIInChI=1S/C24H27FN2O3/c1-17(28)26(2)21-10-12-24(13-11-21)16-27(15-19-6-3-4-9-22(19)30-24)23(29)18-7-5-8-20(25)14-18/h3-9,14,21H,10-13,15-16H2,1-2H3
InChIKeyOLXDCCLLCCMDAD-UHFFFAOYSA-N
XLogP4.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide?
The IUPAC name of N-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide (CID 92548803) is N-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide.
What is the SMILES notation for N-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide?
The canonical SMILES for N-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide is CC(=O)N(C)C1CCC2(CC1)CN(C(=O)c1cccc(F)c1)Cc1ccccc1O2.
What is the InChIKey of N-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide?
The InChIKey is OLXDCCLLCCMDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-17(28)26(2)21-10-12-24(13-11-21)16-27(15-19-6-3-4-9-22(19)30-24)23(29)18-7-5-8-20(25)14-18/h3-9,14,21H,10-13,15-16H2,1-2H3.
What are the key properties of N-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide?
N-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide has a molecular weight of 410.49 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide is sourced from PubChem (CID 92548803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).