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

C25H33ClF2N2O3 — CID 133066070

IUPAC14-chloro-1'-(4,4-difluorocyclohexanecarbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,3'-piperidine]-11-one
SMILESO=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)C1CCC(F)(F)CC1)C2
InChIInChI=1S/C25H33ClF2N2O3/c26-19-5-6-21-20(15-19)22(31)29-16-24(9-2-1-3-14-33-21)10-4-13-30(17-24)23(32)18-7-11-25(27,28)12-8-18/h5-6,15,18H,1-4,7-14,16-17H2,(H,29,31)
InChIKeyHDCJFHWTHHFULM-UHFFFAOYSA-N
MW483.00 g/mol
LogP5.46
Rot. Bonds1

About 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

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 (PubChem CID 133066070) has the molecular formula C25H33ClF2N2O3 and a molecular weight of 483.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-chloro-1'-(4,4-difluorocyclohexanecarbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,3'-piperidine]-11-one
PubChem CID133066070
Molecular FormulaC25H33ClF2N2O3
Molecular Weight483.00 g/mol
Exact Mass482.21
IUPAC Name14-chloro-1'-(4,4-difluorocyclohexanecarbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,3'-piperidine]-11-one
SMILESO=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)C1CCC(F)(F)CC1)C2
InChIInChI=1S/C25H33ClF2N2O3/c26-19-5-6-21-20(15-19)22(31)29-16-24(9-2-1-3-14-33-21)10-4-13-30(17-24)23(32)18-7-11-25(27,28)12-8-18/h5-6,15,18H,1-4,7-14,16-17H2,(H,29,31)
InChIKeyHDCJFHWTHHFULM-UHFFFAOYSA-N
XLogP5.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.00
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NCC2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)C1CCC(F)(F)CC1)C2.
What is the InChIKey of 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?
The InChIKey is HDCJFHWTHHFULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClF2N2O3/c26-19-5-6-21-20(15-19)22(31)29-16-24(9-2-1-3-14-33-21)10-4-13-30(17-24)23(32)18-7-11-25(27,28)12-8-18/h5-6,15,18H,1-4,7-14,16-17H2,(H,29,31).
What are the key properties of 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?
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 has a molecular weight of 483.00 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133066070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).