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

C26H30Cl2N2O3 — CID 110074856

IUPAC1'-(3,4-dichlorobenzoyl)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)c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C26H30Cl2N2O3/c27-21-11-10-19(16-22(21)28)25(32)30-14-7-13-26(18-30)12-5-1-2-6-15-33-23-9-4-3-8-20(23)24(31)29-17-26/h3-4,8-11,16H,1-2,5-7,12-15,17-18H2,(H,29,31)
InChIKeySROBRYJYBUTJRW-UHFFFAOYSA-N
MW489.44 g/mol
LogP5.99
Rot. Bonds1

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

1'-(3,4-dichlorobenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one (PubChem CID 110074856) has the molecular formula C26H30Cl2N2O3 and a molecular weight of 489.44 g/mol. Its IUPAC name is 1'-(3,4-dichlorobenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one.

Molecular Properties

Compound Name1'-(3,4-dichlorobenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
PubChem CID110074856
Molecular FormulaC26H30Cl2N2O3
Molecular Weight489.44 g/mol
Exact Mass488.16
IUPAC Name1'-(3,4-dichlorobenzoyl)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)c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C26H30Cl2N2O3/c27-21-11-10-19(16-22(21)28)25(32)30-14-7-13-26(18-30)12-5-1-2-6-15-33-23-9-4-3-8-20(23)24(31)29-17-26/h3-4,8-11,16H,1-2,5-7,12-15,17-18H2,(H,29,31)
InChIKeySROBRYJYBUTJRW-UHFFFAOYSA-N
XLogP5.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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'-(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'-[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
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
14-chloro-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,3'-piperidine]-11-one
CID 133069529
1'-(1,3-benzodioxole-5-carbonyl)-14-chlorospiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133068181
14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069039
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
1'-[3-(5-methylpyrazol-1-yl)propanoyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
CID 133070351
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-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133066089

Frequently Asked Questions

What is the IUPAC name of 1'-(3,4-dichlorobenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one?
The IUPAC name of 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) is 1'-(3,4-dichlorobenzoyl)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'-(3,4-dichlorobenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one?
The canonical SMILES for 1'-(3,4-dichlorobenzoyl)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)c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 1'-(3,4-dichlorobenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one?
The InChIKey is SROBRYJYBUTJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O3/c27-21-11-10-19(16-22(21)28)25(32)30-14-7-13-26(18-30)12-5-1-2-6-15-33-23-9-4-3-8-20(23)24(31)29-17-26/h3-4,8-11,16H,1-2,5-7,12-15,17-18H2,(H,29,31).
What are the key properties of 1'-(3,4-dichlorobenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one?
1'-(3,4-dichlorobenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one has a molecular weight of 489.44 g/mol, XLogP of 5.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3,4-dichlorobenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one is sourced from PubChem (CID 110074856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).