1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol

C22H25FNO4+ — CID 123743109

IUPAC1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol
SMILESCOc1c2c(cc3c1C(CC(O)Cc1ccccc1F)[N+]1(CC3)CC1)OCO2
InChIInChI=1S/C22H25FNO4/c1-26-22-20-15(11-19-21(22)28-13-27-19)6-7-24(8-9-24)18(20)12-16(25)10-14-4-2-3-5-17(14)23/h2-5,11,16,18,25H,6-10,12-13H2,1H3/q+1
InChIKeyHSFZDSLPPGDMLY-UHFFFAOYSA-N
MW386.44 g/mol
LogP2.98
Rot. Bonds5

About 1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol

1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol (PubChem CID 123743109) has the molecular formula C22H25FNO4+ and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol
PubChem CID123743109
Molecular FormulaC22H25FNO4+
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Name1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol
SMILESCOc1c2c(cc3c1C(CC(O)Cc1ccccc1F)[N+]1(CC3)CC1)OCO2
InChIInChI=1S/C22H25FNO4/c1-26-22-20-15(11-19-21(22)28-13-27-19)6-7-24(8-9-24)18(20)12-16(25)10-14-4-2-3-5-17(14)23/h2-5,11,16,18,25H,6-10,12-13H2,1H3/q+1
InChIKeyHSFZDSLPPGDMLY-UHFFFAOYSA-N
XLogP2.98
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol with MolForge

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Related Compounds

(2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol
CID 1425098
(2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol
CID 1426594
(2R)-1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol
CID 7003642
1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol
CID 3797944
1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-one
CID 1427581
1-(4-fluorophenyl)-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
CID 1403459
1-(4-fluorophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide
CID 44659572
5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 163332549
(1R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethanol
CID 25425942
(2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol
CID 6953557
4-(4-fluorophenyl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)butan-2-one
CID 59565136
4-(furan-2-yl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)but-3-en-2-one iodide
CID 71966068

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol?
The IUPAC name of 1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol (CID 123743109) is 1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol?
The canonical SMILES for 1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol is COc1c2c(cc3c1C(CC(O)Cc1ccccc1F)[N+]1(CC3)CC1)OCO2.
What is the InChIKey of 1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol?
The InChIKey is HSFZDSLPPGDMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FNO4/c1-26-22-20-15(11-19-21(22)28-13-27-19)6-7-24(8-9-24)18(20)12-16(25)10-14-4-2-3-5-17(14)23/h2-5,11,16,18,25H,6-10,12-13H2,1H3/q+1.
What are the key properties of 1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol?
1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol has a molecular weight of 386.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(4-methoxyspiro[7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-6,1'-aziridin-1-ium]-5-yl)propan-2-ol is sourced from PubChem (CID 123743109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).