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

C24H27F2N3O3 — CID 50899811

IUPACN-[2-[5-[(2,5-difluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1cc(F)ccc1F)c1ccccc1O2
InChIInChI=1S/C24H27F2N3O3/c1-17(30)27-15-23(31)28-11-8-24(9-12-28)10-13-29(21-4-2-3-5-22(21)32-24)16-18-14-19(25)6-7-20(18)26/h2-7,14H,8-13,15-16H2,1H3,(H,27,30)
InChIKeyPGNYWGMOIYHFCJ-UHFFFAOYSA-N
MW443.49 g/mol
LogP3.25
Rot. Bonds4

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

N-[2-[5-[(2,5-difluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide (PubChem CID 50899811) has the molecular formula C24H27F2N3O3 and a molecular weight of 443.49 g/mol. Its IUPAC name is N-[2-[5-[(2,5-difluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[5-[(2,5-difluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide
PubChem CID50899811
Molecular FormulaC24H27F2N3O3
Molecular Weight443.49 g/mol
Exact Mass443.20
IUPAC NameN-[2-[5-[(2,5-difluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1cc(F)ccc1F)c1ccccc1O2
InChIInChI=1S/C24H27F2N3O3/c1-17(30)27-15-23(31)28-11-8-24(9-12-28)10-13-29(21-4-2-3-5-22(21)32-24)16-18-14-19(25)6-7-20(18)26/h2-7,14H,8-13,15-16H2,1H3,(H,27,30)
InChIKeyPGNYWGMOIYHFCJ-UHFFFAOYSA-N
XLogP3.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(2,5-difluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[5-[(2,5-difluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide (CID 50899811) is N-[2-[5-[(2,5-difluorophenyl)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-[(2,5-difluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[5-[(2,5-difluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1cc(F)ccc1F)c1ccccc1O2.
What is the InChIKey of N-[2-[5-[(2,5-difluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide?
The InChIKey is PGNYWGMOIYHFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O3/c1-17(30)27-15-23(31)28-11-8-24(9-12-28)10-13-29(21-4-2-3-5-22(21)32-24)16-18-14-19(25)6-7-20(18)26/h2-7,14H,8-13,15-16H2,1H3,(H,27,30).
What are the key properties of N-[2-[5-[(2,5-difluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide?
N-[2-[5-[(2,5-difluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide has a molecular weight of 443.49 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(2,5-difluorophenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 50899811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).