1-[(7R)-7-[(2-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]pent-4-en-1-one

C19H24FNO3 — CID 122361311

IUPAC1-[(7R)-7-[(2-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC2(C[C@H]1Cc1ccccc1F)OCCO2
InChIInChI=1S/C19H24FNO3/c1-2-3-8-18(22)21-10-9-19(23-11-12-24-19)14-16(21)13-15-6-4-5-7-17(15)20/h2,4-7,16H,1,3,8-14H2/t16-/m1/s1
InChIKeyDRYFKFRMHJCADL-MRXNPFEDSA-N
MW333.40 g/mol
LogP3.07
Rot. Bonds5

About 1-[(7R)-7-[(2-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]pent-4-en-1-one

1-[(7R)-7-[(2-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]pent-4-en-1-one (PubChem CID 122361311) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is 1-[(7R)-7-[(2-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[(7R)-7-[(2-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]pent-4-en-1-one
PubChem CID122361311
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Name1-[(7R)-7-[(2-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC2(C[C@H]1Cc1ccccc1F)OCCO2
InChIInChI=1S/C19H24FNO3/c1-2-3-8-18(22)21-10-9-19(23-11-12-24-19)14-16(21)13-15-6-4-5-7-17(15)20/h2,4-7,16H,1,3,8-14H2/t16-/m1/s1
InChIKeyDRYFKFRMHJCADL-MRXNPFEDSA-N
XLogP3.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(2-Phenylbutanoyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 2970422
8-(Phenylacetyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 12185731
1-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-2-(3-methylphenyl)ethanone
CID 6464395
1-[2-(1,3-Dioxolan-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 53584818
1-[4-[(3-Fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one
CID 124053248
(R)-1-(3-(4-fluorobenzyl)morpholino)pent-4-en-1-one
CID 122361309
cyclopentyl-[(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 164629740
1-Cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one
CID 17785633
8-[3-[2-(4-Fluorophenyl)ethoxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 22977307
(5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one
CID 56986519
1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-one
CID 59951846
1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-2-one
CID 59963910

Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-7-[(2-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]pent-4-en-1-one?
The IUPAC name of 1-[(7R)-7-[(2-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]pent-4-en-1-one (CID 122361311) is 1-[(7R)-7-[(2-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[(7R)-7-[(2-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]pent-4-en-1-one?
The canonical SMILES for 1-[(7R)-7-[(2-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]pent-4-en-1-one is C=CCCC(=O)N1CCC2(C[C@H]1Cc1ccccc1F)OCCO2.
What is the InChIKey of 1-[(7R)-7-[(2-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]pent-4-en-1-one?
The InChIKey is DRYFKFRMHJCADL-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24FNO3/c1-2-3-8-18(22)21-10-9-19(23-11-12-24-19)14-16(21)13-15-6-4-5-7-17(15)20/h2,4-7,16H,1,3,8-14H2/t16-/m1/s1.
What are the key properties of 1-[(7R)-7-[(2-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]pent-4-en-1-one?
1-[(7R)-7-[(2-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]pent-4-en-1-one has a molecular weight of 333.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-7-[(2-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]pent-4-en-1-one is sourced from PubChem (CID 122361311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).