1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one

C22H23ClN2O4 — CID 95852975

IUPAC1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESCOc1ccc2c(c1)OC1(CCN(C(=O)Cc3ccccc3Cl)CC1)CNC2=O
InChIInChI=1S/C22H23ClN2O4/c1-28-16-6-7-17-19(13-16)29-22(14-24-21(17)27)8-10-25(11-9-22)20(26)12-15-4-2-3-5-18(15)23/h2-7,13H,8-12,14H2,1H3,(H,24,27)
InChIKeyFALGSEISQDMLEW-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.07
Rot. Bonds3

About 1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one

1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one (PubChem CID 95852975) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
PubChem CID95852975
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESCOc1ccc2c(c1)OC1(CCN(C(=O)Cc3ccccc3Cl)CC1)CNC2=O
InChIInChI=1S/C22H23ClN2O4/c1-28-16-6-7-17-19(13-16)29-22(14-24-21(17)27)8-10-25(11-9-22)20(26)12-15-4-2-3-5-18(15)23/h2-7,13H,8-12,14H2,1H3,(H,24,27)
InChIKeyFALGSEISQDMLEW-UHFFFAOYSA-N
XLogP3.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one with MolForge

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Related Compounds

8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
CID 46962509
1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 46962480
8-methoxy-1'-[2-(trifluoromethyl)benzoyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 95852977
1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735805
8-[2-(3-methoxyphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668843
N-cyclopropyl-2-[(2S)-8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl]acetamide
CID 92598705
8-[2-(4-methoxyphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668791
1'-butanoyl-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735814
(2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92598752
N-cyclohexyl-2-(8-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide
CID 110213109
1'-(2-cyclohexylacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758841
8-[2-(2-methylphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668836

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The IUPAC name of 1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one (CID 95852975) is 1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one.
What is the SMILES notation for 1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The canonical SMILES for 1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one is COc1ccc2c(c1)OC1(CCN(C(=O)Cc3ccccc3Cl)CC1)CNC2=O.
What is the InChIKey of 1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The InChIKey is FALGSEISQDMLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-28-16-6-7-17-19(13-16)29-22(14-24-21(17)27)8-10-25(11-9-22)20(26)12-15-4-2-3-5-18(15)23/h2-7,13H,8-12,14H2,1H3,(H,24,27).
What are the key properties of 1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one has a molecular weight of 414.89 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(2-chlorophenyl)acetyl]-8-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one is sourced from PubChem (CID 95852975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).