1-[1'-(4-chlorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone

C22H23ClN2O3 — CID 134790773

IUPAC1-[1'-(4-chlorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2OC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C22H23ClN2O3/c1-16(26)25-14-18-4-2-3-5-20(18)28-22(15-25)10-12-24(13-11-22)21(27)17-6-8-19(23)9-7-17/h2-9H,10-15H2,1H3
InChIKeyVRQAQMMAOPHIGW-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.76
Rot. Bonds1

About 1-[1'-(4-chlorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone

1-[1'-(4-chlorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone (PubChem CID 134790773) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-[1'-(4-chlorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone.

Molecular Properties

Compound Name1-[1'-(4-chlorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
PubChem CID134790773
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name1-[1'-(4-chlorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2OC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C22H23ClN2O3/c1-16(26)25-14-18-4-2-3-5-20(18)28-22(15-25)10-12-24(13-11-22)21(27)17-6-8-19(23)9-7-17/h2-9H,10-15H2,1H3
InChIKeyVRQAQMMAOPHIGW-UHFFFAOYSA-N
XLogP3.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-(4-chlorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone?
The IUPAC name of 1-[1'-(4-chlorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone (CID 134790773) is 1-[1'-(4-chlorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone.
What is the SMILES notation for 1-[1'-(4-chlorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone?
The canonical SMILES for 1-[1'-(4-chlorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone is CC(=O)N1Cc2ccccc2OC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of 1-[1'-(4-chlorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone?
The InChIKey is VRQAQMMAOPHIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-16(26)25-14-18-4-2-3-5-20(18)28-22(15-25)10-12-24(13-11-22)21(27)17-6-8-19(23)9-7-17/h2-9H,10-15H2,1H3.
What are the key properties of 1-[1'-(4-chlorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone?
1-[1'-(4-chlorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone has a molecular weight of 398.89 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-(4-chlorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone is sourced from PubChem (CID 134790773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).