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

C24H24F2N4O3 — CID 166782386

IUPAC1-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
SMILESCOCC(C)(C)c1c(C2CC(F)(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H24F2N4O3/c1-23(2,12-33-3)20-18(14-9-24(26,10-14)22(31)32)19-17(8-13-11-27-29-21(13)28-19)30(20)16-6-4-15(25)5-7-16/h4-8,11,14H,9-10,12H2,1-3H3,(H,31,32)(H,27,28,29)
InChIKeyUWHIAZOTTGHKKW-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.64
Rot. Bonds6

About 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

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 (PubChem CID 166782386) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID166782386
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name1-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
SMILESCOCC(C)(C)c1c(C2CC(F)(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H24F2N4O3/c1-23(2,12-33-3)20-18(14-9-24(26,10-14)22(31)32)19-17(8-13-11-27-29-21(13)28-19)30(20)16-6-4-15(25)5-7-16/h4-8,11,14H,9-10,12H2,1-3H3,(H,31,32)(H,27,28,29)
InChIKeyUWHIAZOTTGHKKW-UHFFFAOYSA-N
XLogP4.64
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(C)(C)c1c(C2CC(F)(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is UWHIAZOTTGHKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-23(2,12-33-3)20-18(14-9-24(26,10-14)22(31)32)19-17(8-13-11-27-29-21(13)28-19)30(20)16-6-4-15(25)5-7-16/h4-8,11,14H,9-10,12H2,1-3H3,(H,31,32)(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 454.48 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166782386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).