2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid

C26H31FN2O3 — CID 134407200

IUPAC2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc(F)cc2OC(C)(C)C)c2cc(C)n3c2c1N(C)CC3C
InChIInChI=1S/C26H31FN2O3/c1-14-10-20-23(18-9-8-17(27)11-21(18)32-26(4,5)6)19(12-22(30)31)16(3)24-25(20)29(14)15(2)13-28(24)7/h8-11,15H,12-13H2,1-7H3,(H,30,31)
InChIKeyJLGGDGFJSYSIOE-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.88
Rot. Bonds4

About 2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid

2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (PubChem CID 134407200) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
PubChem CID134407200
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc(F)cc2OC(C)(C)C)c2cc(C)n3c2c1N(C)CC3C
InChIInChI=1S/C26H31FN2O3/c1-14-10-20-23(18-9-8-17(27)11-21(18)32-26(4,5)6)19(12-22(30)31)16(3)24-25(20)29(14)15(2)13-28(24)7/h8-11,15H,12-13H2,1-7H3,(H,30,31)
InChIKeyJLGGDGFJSYSIOE-UHFFFAOYSA-N
XLogP5.88
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The IUPAC name of 2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (CID 134407200) is 2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The canonical SMILES for 2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccc(F)cc2OC(C)(C)C)c2cc(C)n3c2c1N(C)CC3C.
What is the InChIKey of 2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The InChIKey is JLGGDGFJSYSIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-14-10-20-23(18-9-8-17(27)11-21(18)32-26(4,5)6)19(12-22(30)31)16(3)24-25(20)29(14)15(2)13-28(24)7/h8-11,15H,12-13H2,1-7H3,(H,30,31).
What are the key properties of 2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid has a molecular weight of 438.54 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is sourced from PubChem (CID 134407200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).