1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one

C27H33ClN2O4 — CID 133066438

IUPAC1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
SMILESO=C1NCC2(CCCCCCOc3ccccc31)CCCN(C(=O)COc1ccc(Cl)cc1)C2
InChIInChI=1S/C27H33ClN2O4/c28-21-10-12-22(13-11-21)34-18-25(31)30-16-7-15-27(20-30)14-5-1-2-6-17-33-24-9-4-3-8-23(24)26(32)29-19-27/h3-4,8-13H,1-2,5-7,14-20H2,(H,29,32)
InChIKeyMSTZWVMDCSJTCS-UHFFFAOYSA-N
MW485.02 g/mol
LogP5.10
Rot. Bonds3

About 1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one

1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one (PubChem CID 133066438) has the molecular formula C27H33ClN2O4 and a molecular weight of 485.02 g/mol. Its IUPAC name is 1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one.

Molecular Properties

Compound Name1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
PubChem CID133066438
Molecular FormulaC27H33ClN2O4
Molecular Weight485.02 g/mol
Exact Mass484.21
IUPAC Name1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
SMILESO=C1NCC2(CCCCCCOc3ccccc31)CCCN(C(=O)COc1ccc(Cl)cc1)C2
InChIInChI=1S/C27H33ClN2O4/c28-21-10-12-22(13-11-21)34-18-25(31)30-16-7-15-27(20-30)14-5-1-2-6-17-33-24-9-4-3-8-23(24)26(32)29-19-27/h3-4,8-13H,1-2,5-7,14-20H2,(H,29,32)
InChIKeyMSTZWVMDCSJTCS-UHFFFAOYSA-N
XLogP5.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.02
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one with MolForge

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Related Compounds

1'-(3,4-dichlorobenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
CID 110074856
1'-(oxane-4-carbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,3'-piperidine]-11-one
CID 133066338
1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
CID 133070068
1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213187
1'-(4-chloro-1-propylpyrazole-3-carbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,3'-piperidine]-11-one
CID 133069426
1'-(3-methyl-1,2-oxazole-5-carbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,3'-piperidine]-11-one
CID 133069012
N-[2-oxo-2-(12-oxospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,4'-piperidine]-1'-yl)ethyl]methanesulfonamide
CID 133067600
14-chloro-1'-(4,4-difluorocyclohexanecarbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,3'-piperidine]-11-one
CID 133066070
14-chloro-1'-(2-phenylacetyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069148
1'-[2-(4-chlorophenoxy)acetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618501
1'-[2-(4-methylpiperidin-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
CID 133067619
1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
CID 133068989

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one?
The IUPAC name of 1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one (CID 133066438) is 1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one.
What is the SMILES notation for 1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one?
The canonical SMILES for 1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one is O=C1NCC2(CCCCCCOc3ccccc31)CCCN(C(=O)COc1ccc(Cl)cc1)C2.
What is the InChIKey of 1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one?
The InChIKey is MSTZWVMDCSJTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O4/c28-21-10-12-22(13-11-21)34-18-25(31)30-16-7-15-27(20-30)14-5-1-2-6-17-33-24-9-4-3-8-23(24)26(32)29-19-27/h3-4,8-13H,1-2,5-7,14-20H2,(H,29,32).
What are the key properties of 1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one?
1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one has a molecular weight of 485.02 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one is sourced from PubChem (CID 133066438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).