3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid

C24H26F3NO4 — CID 135134232

IUPAC3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid
SMILESC[C@H]1Cc2cc3c(cc2[C@H](c2c(F)cc(CCC(=O)O)cc2F)N1CC(C)(C)F)OCO3
InChIInChI=1S/C24H26F3NO4/c1-13-6-15-9-19-20(32-12-31-19)10-16(15)23(28(13)11-24(2,3)27)22-17(25)7-14(8-18(22)26)4-5-21(29)30/h7-10,13,23H,4-6,11-12H2,1-3H3,(H,29,30)/t13-,23+/m0/s1
InChIKeyUMXURZHBPWTJGM-ZAMGYDSWSA-N
MW449.47 g/mol
LogP4.79
Rot. Bonds6

About 3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid

3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid (PubChem CID 135134232) has the molecular formula C24H26F3NO4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid
PubChem CID135134232
Molecular FormulaC24H26F3NO4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid
SMILESC[C@H]1Cc2cc3c(cc2[C@H](c2c(F)cc(CCC(=O)O)cc2F)N1CC(C)(C)F)OCO3
InChIInChI=1S/C24H26F3NO4/c1-13-6-15-9-19-20(32-12-31-19)10-16(15)23(28(13)11-24(2,3)27)22-17(25)7-14(8-18(22)26)4-5-21(29)30/h7-10,13,23H,4-6,11-12H2,1-3H3,(H,29,30)/t13-,23+/m0/s1
InChIKeyUMXURZHBPWTJGM-ZAMGYDSWSA-N
XLogP4.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid with MolForge

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Related Compounds

(+-)-Tetrahydroberberine
CID 34458
(S)-Canadine
CID 21171
(R)-Canadine
CID 443422
(5S,12S)-5,6,12,13-Tetrahydro-15-methylcycloocta(1,2-f:5,6-f')bis(1,3)benzodioxol-5,12-imine
CID 12304178
5,7,18,20-Tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaene
CID 16638286
(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-ol
CID 11823545
Californine
CID 421259
(S)-N-Methylcanadine
CID 439844
methyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate
CID 10861289
(17-Methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) acetate
CID 15061351
1-[(2-Methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid
CID 16748947
(13S)-17-methoxy-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaen-16-ol
CID 71109897

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid (CID 135134232) is 3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid is C[C@H]1Cc2cc3c(cc2[C@H](c2c(F)cc(CCC(=O)O)cc2F)N1CC(C)(C)F)OCO3.
What is the InChIKey of 3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid?
The InChIKey is UMXURZHBPWTJGM-ZAMGYDSWSA-N. The full InChI is InChI=1S/C24H26F3NO4/c1-13-6-15-9-19-20(32-12-31-19)10-16(15)23(28(13)11-24(2,3)27)22-17(25)7-14(8-18(22)26)4-5-21(29)30/h7-10,13,23H,4-6,11-12H2,1-3H3,(H,29,30)/t13-,23+/m0/s1.
What are the key properties of 3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid?
3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid has a molecular weight of 449.47 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 135134232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).