3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid

C25H27FN4O3 — CID 166782370

IUPAC3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid
SMILESCOCC(C)(C)c1c(C2CC(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1
InChIInChI=1S/C25H27FN4O3/c1-13-7-17(5-6-18(13)26)30-19-10-16-11-27-29-23(16)28-21(19)20(14-8-15(9-14)24(31)32)22(30)25(2,3)12-33-4/h5-7,10-11,14-15H,8-9,12H2,1-4H3,(H,31,32)(H,27,28,29)
InChIKeyJGWRKKHACUPIMK-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.85
Rot. Bonds6

About 3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid

3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid (PubChem CID 166782370) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid
PubChem CID166782370
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid
SMILESCOCC(C)(C)c1c(C2CC(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1
InChIInChI=1S/C25H27FN4O3/c1-13-7-17(5-6-18(13)26)30-19-10-16-11-27-29-23(16)28-21(19)20(14-8-15(9-14)24(31)32)22(30)25(2,3)12-33-4/h5-7,10-11,14-15H,8-9,12H2,1-4H3,(H,31,32)(H,27,28,29)
InChIKeyJGWRKKHACUPIMK-UHFFFAOYSA-N
XLogP4.85
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,3R)-1-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclopentane-1-carboxylic acid
CID 168754586
trans-(1S,3R)-3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methoxycyclopentane-1-carboxylic acid
CID 168754475
3-[11-(1-cyano-2-methylpropan-2-yl)-10-(3,4-difluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid
CID 168754642
3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclobutane-1-carboxylic acid
CID 166782388
1-fluoro-3-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid
CID 166782386
3-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclobutane-1-carboxylic acid
CID 166782383
(2R)-2-fluoro-3-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid
CID 166782633
(2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid
CID 166782676
(2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 166782336
(2R)-3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methylphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-fluoropropanoic acid
CID 168754494
(2S)-5-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxane-2-carboxylic acid
CID 166782615
trans-(1S,3R)-3-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclopentane-1-carboxylic acid
CID 168754619

Frequently Asked Questions

What is the IUPAC name of 3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid (CID 166782370) is 3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid is COCC(C)(C)c1c(C2CC(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1.
What is the InChIKey of 3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid?
The InChIKey is JGWRKKHACUPIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-13-7-17(5-6-18(13)26)30-19-10-16-11-27-29-23(16)28-21(19)20(14-8-15(9-14)24(31)32)22(30)25(2,3)12-33-4/h5-7,10-11,14-15H,8-9,12H2,1-4H3,(H,31,32)(H,27,28,29).
What are the key properties of 3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid?
3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid has a molecular weight of 450.51 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(4-fluoro-3-methylphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166782370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).