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

C26H30F2N2O2 — CID 42246274

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

(E)-3-(3,4-difluorophenyl)-N-[[(2R)-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide (PubChem CID 42246274) has the molecular formula C26H30F2N2O2 and a molecular weight of 440.53 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-N-[[(2R)-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-difluorophenyl)-N-[[(2R)-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
• PubChem CID: 42246274
• Molecular Formula: C26H30F2N2O2
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.23
• IUPAC Name: (E)-3-(3,4-difluorophenyl)-N-[[(2R)-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
• SMILES: Cc1ccccc1CN1CCC2(CC[C@H](CNC(=O)/C=C/c3ccc(F)c(F)c3)O2)CC1
• InChI: InChI=1S/C26H30F2N2O2/c1-19-4-2-3-5-21(19)18-30-14-12-26(13-15-30)11-10-22(32-26)17-29-25(31)9-7-20-6-8-23(27)24(28)16-20/h2-9,16,22H,10-15,17-18H2,1H3,(H,29,31)/b9-7+/t22-/m1/s1
• InChIKey: OFBWQFVRZXMAHH-FGBWHXJSSA-N
• XLogP: 4.62
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorophenyl)-N-[[(2R)-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-difluorophenyl)-N-[[(2R)-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide (CID 42246274) is (E)-3-(3,4-difluorophenyl)-N-[[(2R)-8-[(2-methylphenyl)methyl]-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-[[(2R)-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3,4-difluorophenyl)-N-[[(2R)-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide is Cc1ccccc1CN1CCC2(CC[C@H](CNC(=O)/C=C/c3ccc(F)c(F)c3)O2)CC1.

What is the InChIKey of (E)-3-(3,4-difluorophenyl)-N-[[(2R)-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?

The InChIKey is OFBWQFVRZXMAHH-FGBWHXJSSA-N. The full InChI is InChI=1S/C26H30F2N2O2/c1-19-4-2-3-5-21(19)18-30-14-12-26(13-15-30)11-10-22(32-26)17-29-25(31)9-7-20-6-8-23(27)24(28)16-20/h2-9,16,22H,10-15,17-18H2,1H3,(H,29,31)/b9-7+/t22-/m1/s1.

What are the key properties of (E)-3-(3,4-difluorophenyl)-N-[[(2R)-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?

(E)-3-(3,4-difluorophenyl)-N-[[(2R)-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide has a molecular weight of 440.53 g/mol, XLogP of 4.62, 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-[[(2R)-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 42246274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).