(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

C22H22F2N4O3 — CID 166782633

IUPAC(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
SMILESCOCC(C)(C)c1c(C[C@@H](F)C(=O)O)c2nc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C22H22F2N4O3/c1-22(2,11-31-3)19-15(9-16(24)21(29)30)18-17(8-12-10-25-27-20(12)26-18)28(19)14-6-4-13(23)5-7-14/h4-8,10,16H,9,11H2,1-3H3,(H,29,30)(H,25,26,27)/t16-/m1/s1
InChIKeyCCJAQSPSVWXJPT-MRXNPFEDSA-N
MW428.44 g/mol
LogP3.93
Rot. Bonds7

About (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

(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 (PubChem CID 166782633) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166782633
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name(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
SMILESCOCC(C)(C)c1c(C[C@@H](F)C(=O)O)c2nc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C22H22F2N4O3/c1-22(2,11-31-3)19-15(9-16(24)21(29)30)18-17(8-12-10-25-27-20(12)26-18)28(19)14-6-4-13(23)5-7-14/h4-8,10,16H,9,11H2,1-3H3,(H,29,30)(H,25,26,27)/t16-/m1/s1
InChIKeyCCJAQSPSVWXJPT-MRXNPFEDSA-N
XLogP3.93
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCC(C)(C)c1c(C[C@@H](F)C(=O)O)c2nc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is CCJAQSPSVWXJPT-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-22(2,11-31-3)19-15(9-16(24)21(29)30)18-17(8-12-10-25-27-20(12)26-18)28(19)14-6-4-13(23)5-7-14/h4-8,10,16H,9,11H2,1-3H3,(H,29,30)(H,25,26,27)/t16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 428.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166782633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).