1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one

C21H20ClFN2O3 — CID 46962480

IUPAC1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESO=C1NCC2(CCN(C(=O)Cc3ccc(F)cc3Cl)CC2)Oc2ccccc21
InChIInChI=1S/C21H20ClFN2O3/c22-17-12-15(23)6-5-14(17)11-19(26)25-9-7-21(8-10-25)13-24-20(27)16-3-1-2-4-18(16)28-21/h1-6,12H,7-11,13H2,(H,24,27)
InChIKeyQTYIKIVXADEGMV-UHFFFAOYSA-N
MW402.85 g/mol
LogP3.21
Rot. Bonds2

About 1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one

1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one (PubChem CID 46962480) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is 1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
PubChem CID46962480
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESO=C1NCC2(CCN(C(=O)Cc3ccc(F)cc3Cl)CC2)Oc2ccccc21
InChIInChI=1S/C21H20ClFN2O3/c22-17-12-15(23)6-5-14(17)11-19(26)25-9-7-21(8-10-25)13-24-20(27)16-3-1-2-4-18(16)28-21/h1-6,12H,7-11,13H2,(H,24,27)
InChIKeyQTYIKIVXADEGMV-UHFFFAOYSA-N
XLogP3.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The IUPAC name of 1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one (CID 46962480) is 1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one.
What is the SMILES notation for 1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The canonical SMILES for 1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one is O=C1NCC2(CCN(C(=O)Cc3ccc(F)cc3Cl)CC2)Oc2ccccc21.
What is the InChIKey of 1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The InChIKey is QTYIKIVXADEGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c22-17-12-15(23)6-5-14(17)11-19(26)25-9-7-21(8-10-25)13-24-20(27)16-3-1-2-4-18(16)28-21/h1-6,12H,7-11,13H2,(H,24,27).
What are the key properties of 1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one has a molecular weight of 402.85 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one is sourced from PubChem (CID 46962480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).