8-(4-fluorophenyl)-8-(3-phenylpropyl)-1-oxa-8-azoniaspiro[4.5]dec-3-en-2-one

C23H25FNO2+ — CID 54254600

IUPAC8-(4-fluorophenyl)-8-(3-phenylpropyl)-1-oxa-8-azoniaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=CC2(CC[N+](CCCc3ccccc3)(c3ccc(F)cc3)CC2)O1
InChIInChI=1S/C23H25FNO2/c24-20-8-10-21(11-9-20)25(16-4-7-19-5-2-1-3-6-19)17-14-23(15-18-25)13-12-22(26)27-23/h1-3,5-6,8-13H,4,7,14-18H2/q+1
InChIKeyMIMNYPWUTADSKI-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.41
Rot. Bonds5

About 8-(4-fluorophenyl)-8-(3-phenylpropyl)-1-oxa-8-azoniaspiro[4.5]dec-3-en-2-one

8-(4-fluorophenyl)-8-(3-phenylpropyl)-1-oxa-8-azoniaspiro[4.5]dec-3-en-2-one (PubChem CID 54254600) has the molecular formula C23H25FNO2+ and a molecular weight of 366.46 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-8-(3-phenylpropyl)-1-oxa-8-azoniaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-8-(3-phenylpropyl)-1-oxa-8-azoniaspiro[4.5]dec-3-en-2-one
PubChem CID54254600
Molecular FormulaC23H25FNO2+
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name8-(4-fluorophenyl)-8-(3-phenylpropyl)-1-oxa-8-azoniaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=CC2(CC[N+](CCCc3ccccc3)(c3ccc(F)cc3)CC2)O1
InChIInChI=1S/C23H25FNO2/c24-20-8-10-21(11-9-20)25(16-4-7-19-5-2-1-3-6-19)17-14-23(15-18-25)13-12-22(26)27-23/h1-3,5-6,8-13H,4,7,14-18H2/q+1
InChIKeyMIMNYPWUTADSKI-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(2-(4-fluorophenyl)ethyl)-4-methylene-3-phenyl-
CID 3077252
4-[4-(4-Fluorophenyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one
CID 591574
methyl (E)-2-[(N-acetylanilino)methyl]-3-(4-fluorophenyl)-3-phenylprop-2-enoate
CID 73293291
4-(N-ethylanilino)-3-fluoro-1-oxaspiro[4.5]dec-3-en-2-one
CID 134935376
8-benzyl-N-(2-fluorophenyl)-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20906648
8-benzyl-N-(2,4-difluorophenyl)-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20906649
tert-butyl (E)-3-[4-(dimethylamino)phenyl]-4,4,4-trifluorobut-2-enoate
CID 10870772
methyl (E)-3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate
CID 19030770
[1-[4-[2-(4-Cyanophenyl)ethenyl]phenyl]piperidin-4-yl] 2-fluoroprop-2-enoate
CID 54034216
Methyl 3-[5-[(1-benzylpiperidin-4-yl)amino]-2-fluorophenyl]prop-2-enoate
CID 54423643
Ethyl 3-[4-[11-(4-fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoate
CID 57009589
Ethyl 2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
CID 57606436

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-8-(3-phenylpropyl)-1-oxa-8-azoniaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-(4-fluorophenyl)-8-(3-phenylpropyl)-1-oxa-8-azoniaspiro[4.5]dec-3-en-2-one (CID 54254600) is 8-(4-fluorophenyl)-8-(3-phenylpropyl)-1-oxa-8-azoniaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-(4-fluorophenyl)-8-(3-phenylpropyl)-1-oxa-8-azoniaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-(4-fluorophenyl)-8-(3-phenylpropyl)-1-oxa-8-azoniaspiro[4.5]dec-3-en-2-one is O=C1C=CC2(CC[N+](CCCc3ccccc3)(c3ccc(F)cc3)CC2)O1.
What is the InChIKey of 8-(4-fluorophenyl)-8-(3-phenylpropyl)-1-oxa-8-azoniaspiro[4.5]dec-3-en-2-one?
The InChIKey is MIMNYPWUTADSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FNO2/c24-20-8-10-21(11-9-20)25(16-4-7-19-5-2-1-3-6-19)17-14-23(15-18-25)13-12-22(26)27-23/h1-3,5-6,8-13H,4,7,14-18H2/q+1.
What are the key properties of 8-(4-fluorophenyl)-8-(3-phenylpropyl)-1-oxa-8-azoniaspiro[4.5]dec-3-en-2-one?
8-(4-fluorophenyl)-8-(3-phenylpropyl)-1-oxa-8-azoniaspiro[4.5]dec-3-en-2-one has a molecular weight of 366.46 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-8-(3-phenylpropyl)-1-oxa-8-azoniaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 54254600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).