N-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide

C25H30FN3O3 — CID 50899809

IUPACN-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1cccc(F)c1C)c1ccccc1O2
InChIInChI=1S/C25H30FN3O3/c1-18-20(6-5-7-21(18)26)17-29-15-12-25(32-23-9-4-3-8-22(23)29)10-13-28(14-11-25)24(31)16-27-19(2)30/h3-9H,10-17H2,1-2H3,(H,27,30)
InChIKeyJYKHZKFEJJGVLI-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.42
Rot. Bonds4

About N-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide

N-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide (PubChem CID 50899809) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is N-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide
PubChem CID50899809
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC NameN-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1cccc(F)c1C)c1ccccc1O2
InChIInChI=1S/C25H30FN3O3/c1-18-20(6-5-7-21(18)26)17-29-15-12-25(32-23-9-4-3-8-22(23)29)10-13-28(14-11-25)24(31)16-27-19(2)30/h3-9H,10-17H2,1-2H3,(H,27,30)
InChIKeyJYKHZKFEJJGVLI-UHFFFAOYSA-N
XLogP3.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide (CID 50899809) is N-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1cccc(F)c1C)c1ccccc1O2.
What is the InChIKey of N-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide?
The InChIKey is JYKHZKFEJJGVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-18-20(6-5-7-21(18)26)17-29-15-12-25(32-23-9-4-3-8-22(23)29)10-13-28(14-11-25)24(31)16-27-19(2)30/h3-9H,10-17H2,1-2H3,(H,27,30).
What are the key properties of N-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide?
N-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide has a molecular weight of 439.53 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 50899809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).