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

C26H29FN4O4 — CID 166782388

IUPAC3-[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
SMILESCOCC(C)(C)c1c(C2CC(C)(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)c(OC)c1
InChIInChI=1S/C26H29FN4O4/c1-25(2,13-34-4)22-20(15-10-26(3,11-15)24(32)33)21-18(8-14-12-28-30-23(14)29-21)31(22)16-6-7-17(27)19(9-16)35-5/h6-9,12,15H,10-11,13H2,1-5H3,(H,32,33)(H,28,29,30)
InChIKeyNYPGPGCVIPAZJC-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.94
Rot. Bonds7

About 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

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 (PubChem CID 166782388) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID166782388
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name3-[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
SMILESCOCC(C)(C)c1c(C2CC(C)(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)c(OC)c1
InChIInChI=1S/C26H29FN4O4/c1-25(2,13-34-4)22-20(15-10-26(3,11-15)24(32)33)21-18(8-14-12-28-30-23(14)29-21)31(22)16-6-7-17(27)19(9-16)35-5/h6-9,12,15H,10-11,13H2,1-5H3,(H,32,33)(H,28,29,30)
InChIKeyNYPGPGCVIPAZJC-UHFFFAOYSA-N
XLogP4.94
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(C)(C)c1c(C2CC(C)(C(=O)O)C2)c2nc3[nH]ncc3cc2n1-c1ccc(F)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is NYPGPGCVIPAZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-25(2,13-34-4)22-20(15-10-26(3,11-15)24(32)33)21-18(8-14-12-28-30-23(14)29-21)31(22)16-6-7-17(27)19(9-16)35-5/h6-9,12,15H,10-11,13H2,1-5H3,(H,32,33)(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 480.54 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166782388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).