(E)-3-(2-chlorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide

C25H28ClFN2O2 — CID 45177436

IUPAC(E)-3-(2-chlorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCC1CCC2(CCN(Cc3ccccc3F)CC2)O1
InChIInChI=1S/C25H28ClFN2O2/c26-22-7-3-1-5-19(22)9-10-24(30)28-17-21-11-12-25(31-21)13-15-29(16-14-25)18-20-6-2-4-8-23(20)27/h1-10,21H,11-18H2,(H,28,30)/b10-9+
InChIKeyWIVPFGLTQQQQIV-MDZDMXLPSA-N
MW442.96 g/mol
LogP4.82
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide (PubChem CID 45177436) has the molecular formula C25H28ClFN2O2 and a molecular weight of 442.96 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
PubChem CID45177436
Molecular FormulaC25H28ClFN2O2
Molecular Weight442.96 g/mol
Exact Mass442.18
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCC1CCC2(CCN(Cc3ccccc3F)CC2)O1
InChIInChI=1S/C25H28ClFN2O2/c26-22-7-3-1-5-19(22)9-10-24(30)28-17-21-11-12-25(31-21)13-15-29(16-14-25)18-20-6-2-4-8-23(20)27/h1-10,21H,11-18H2,(H,28,30)/b10-9+
InChIKeyWIVPFGLTQQQQIV-MDZDMXLPSA-N
XLogP4.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.96
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide (CID 45177436) is (E)-3-(2-chlorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NCC1CCC2(CCN(Cc3ccccc3F)CC2)O1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?
The InChIKey is WIVPFGLTQQQQIV-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H28ClFN2O2/c26-22-7-3-1-5-19(22)9-10-24(30)28-17-21-11-12-25(31-21)13-15-29(16-14-25)18-20-6-2-4-8-23(20)27/h1-10,21H,11-18H2,(H,28,30)/b10-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide has a molecular weight of 442.96 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 45177436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).