3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide

C24H26ClFN2O3 — CID 45174748

IUPAC3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
SMILESO=C(NCC1CCC2(CCN(C(=O)Cc3ccccc3)CC2)O1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H26ClFN2O3/c25-20-15-18(6-7-21(20)26)23(30)27-16-19-8-9-24(31-19)10-12-28(13-11-24)22(29)14-17-4-2-1-3-5-17/h1-7,15,19H,8-14,16H2,(H,27,30)
InChIKeyPXELRLODHVIRCU-UHFFFAOYSA-N
MW444.93 g/mol
LogP3.99
Rot. Bonds5

About 3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide

3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide (PubChem CID 45174748) has the molecular formula C24H26ClFN2O3 and a molecular weight of 444.93 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
PubChem CID45174748
Molecular FormulaC24H26ClFN2O3
Molecular Weight444.93 g/mol
Exact Mass444.16
IUPAC Name3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
SMILESO=C(NCC1CCC2(CCN(C(=O)Cc3ccccc3)CC2)O1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H26ClFN2O3/c25-20-15-18(6-7-21(20)26)23(30)27-16-19-8-9-24(31-19)10-12-28(13-11-24)22(29)14-17-4-2-1-3-5-17/h1-7,15,19H,8-14,16H2,(H,27,30)
InChIKeyPXELRLODHVIRCU-UHFFFAOYSA-N
XLogP3.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide (CID 45174748) is 3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide is O=C(NCC1CCC2(CCN(C(=O)Cc3ccccc3)CC2)O1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?
The InChIKey is PXELRLODHVIRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O3/c25-20-15-18(6-7-21(20)26)23(30)27-16-19-8-9-24(31-19)10-12-28(13-11-24)22(29)14-17-4-2-1-3-5-17/h1-7,15,19H,8-14,16H2,(H,27,30).
What are the key properties of 3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?
3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide has a molecular weight of 444.93 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide is sourced from PubChem (CID 45174748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).