(E)-3-(3,4-difluorophenyl)-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide

C26H28F2N2O3 — CID 45167667

IUPAC(E)-3-(3,4-difluorophenyl)-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)c(F)c1)NCC1CCC2(CCN(C(=O)Cc3ccccc3)CC2)O1
InChIInChI=1S/C26H28F2N2O3/c27-22-8-6-20(16-23(22)28)7-9-24(31)29-18-21-10-11-26(33-21)12-14-30(15-13-26)25(32)17-19-4-2-1-3-5-19/h1-9,16,21H,10-15,17-18H2,(H,29,31)/b9-7+
InChIKeyMRCJSVUBBLXTDP-VQHVLOKHSA-N
MW454.52 g/mol
LogP3.88
Rot. Bonds6

About (E)-3-(3,4-difluorophenyl)-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide

(E)-3-(3,4-difluorophenyl)-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide (PubChem CID 45167667) has the molecular formula C26H28F2N2O3 and a molecular weight of 454.52 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
PubChem CID45167667
Molecular FormulaC26H28F2N2O3
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name(E)-3-(3,4-difluorophenyl)-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)c(F)c1)NCC1CCC2(CCN(C(=O)Cc3ccccc3)CC2)O1
InChIInChI=1S/C26H28F2N2O3/c27-22-8-6-20(16-23(22)28)7-9-24(31)29-18-21-10-11-26(33-21)12-14-30(15-13-26)25(32)17-19-4-2-1-3-5-19/h1-9,16,21H,10-15,17-18H2,(H,29,31)/b9-7+
InChIKeyMRCJSVUBBLXTDP-VQHVLOKHSA-N
XLogP3.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3,4-difluorophenyl)-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorophenyl)-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide (CID 45167667) is (E)-3-(3,4-difluorophenyl)-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccc(F)c(F)c1)NCC1CCC2(CCN(C(=O)Cc3ccccc3)CC2)O1.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?
The InChIKey is MRCJSVUBBLXTDP-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H28F2N2O3/c27-22-8-6-20(16-23(22)28)7-9-24(31)29-18-21-10-11-26(33-21)12-14-30(15-13-26)25(32)17-19-4-2-1-3-5-19/h1-9,16,21H,10-15,17-18H2,(H,29,31)/b9-7+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?
(E)-3-(3,4-difluorophenyl)-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide has a molecular weight of 454.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 45167667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).