14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one

C27H33ClN2O3 — CID 133066089

IUPAC14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
SMILESCCc1ccc(C(=O)N2CCC3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)cc1
InChIInChI=1S/C27H33ClN2O3/c1-2-20-6-8-21(9-7-20)26(32)30-15-13-27(14-16-30)12-4-3-5-17-33-24-11-10-22(28)18-23(24)25(31)29-19-27/h6-11,18H,2-5,12-17,19H2,1H3,(H,29,31)
InChIKeyGBULFRYGSZHYQB-UHFFFAOYSA-N
MW469.03 g/mol
LogP5.51
Rot. Bonds2

About 14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one

14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one (PubChem CID 133066089) has the molecular formula C27H33ClN2O3 and a molecular weight of 469.03 g/mol. Its IUPAC name is 14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one.

Molecular Properties

Compound Name14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
PubChem CID133066089
Molecular FormulaC27H33ClN2O3
Molecular Weight469.03 g/mol
Exact Mass468.22
IUPAC Name14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
SMILESCCc1ccc(C(=O)N2CCC3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)cc1
InChIInChI=1S/C27H33ClN2O3/c1-2-20-6-8-21(9-7-20)26(32)30-15-13-27(14-16-30)12-4-3-5-17-33-24-11-10-22(28)18-23(24)25(31)29-19-27/h6-11,18H,2-5,12-17,19H2,1H3,(H,29,31)
InChIKeyGBULFRYGSZHYQB-UHFFFAOYSA-N
XLogP5.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.03
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one with MolForge

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Related Compounds

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'-(3,5-dimethoxybenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133068987
15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 110064554
14-chloro-1'-(2,5-difluorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069184
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'-(2-phenylacetyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069148
15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133069021
16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one
CID 133066492
15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133070391
15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133069095
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
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

Frequently Asked Questions

What is the IUPAC name of 14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one?
The IUPAC name of 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) is 14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one.
What is the SMILES notation for 14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one?
The canonical SMILES for 14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one is CCc1ccc(C(=O)N2CCC3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)cc1.
What is the InChIKey of 14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one?
The InChIKey is GBULFRYGSZHYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O3/c1-2-20-6-8-21(9-7-20)26(32)30-15-13-27(14-16-30)12-4-3-5-17-33-24-11-10-22(28)18-23(24)25(31)29-19-27/h6-11,18H,2-5,12-17,19H2,1H3,(H,29,31).
What are the key properties of 14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one?
14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one has a molecular weight of 469.03 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one is sourced from PubChem (CID 133066089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).