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

C23H29N3O4 — CID 133069012

IUPAC1'-(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
SMILESCc1cc(C(=O)N2CCCC3(CCCCCOc4ccccc4C(=O)NC3)C2)on1
InChIInChI=1S/C23H29N3O4/c1-17-14-20(30-25-17)22(28)26-12-7-11-23(16-26)10-5-2-6-13-29-19-9-4-3-8-18(19)21(27)24-15-23/h3-4,8-9,14H,2,5-7,10-13,15-16H2,1H3,(H,24,27)
InChIKeyHSYQFESPTAFLTI-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.59
Rot. Bonds1

About 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

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 (PubChem CID 133069012) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-(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
PubChem CID133069012
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name1'-(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
SMILESCc1cc(C(=O)N2CCCC3(CCCCCOc4ccccc4C(=O)NC3)C2)on1
InChIInChI=1S/C23H29N3O4/c1-17-14-20(30-25-17)22(28)26-12-7-11-23(16-26)10-5-2-6-13-29-19-9-4-3-8-18(19)21(27)24-15-23/h3-4,8-9,14H,2,5-7,10-13,15-16H2,1H3,(H,24,27)
InChIKeyHSYQFESPTAFLTI-UHFFFAOYSA-N
XLogP3.59
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)N2CCCC3(CCCCCOc4ccccc4C(=O)NC3)C2)on1.
What is the InChIKey of 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?
The InChIKey is HSYQFESPTAFLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-17-14-20(30-25-17)22(28)26-12-7-11-23(16-26)10-5-2-6-13-29-19-9-4-3-8-18(19)21(27)24-15-23/h3-4,8-9,14H,2,5-7,10-13,15-16H2,1H3,(H,24,27).
What are the key properties of 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?
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 has a molecular weight of 411.50 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133069012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).