2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-fluoro-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid

C25H28ClFN2O5S — CID 134407247

IUPAC2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-fluoro-2,7-dimethyl-9-methylsulfonyl-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(Cl)cc2OC(C)(C)C)c2c(F)c(C)n3c2c1N(S(C)(=O)=O)CC3
InChIInChI=1S/C25H28ClFN2O5S/c1-13-17(12-19(30)31)20(16-8-7-15(26)11-18(16)34-25(3,4)5)21-22(27)14(2)28-9-10-29(35(6,32)33)23(13)24(21)28/h7-8,11H,9-10,12H2,1-6H3,(H,30,31)
InChIKeyHHXIGQKZDAEBAN-UHFFFAOYSA-N
MW523.03 g/mol
LogP5.30
Rot. Bonds5

About 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-fluoro-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid

2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-fluoro-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (PubChem CID 134407247) has the molecular formula C25H28ClFN2O5S and a molecular weight of 523.03 g/mol. Its IUPAC name is 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-fluoro-2,7-dimethyl-9-methylsulfonyl-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-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-fluoro-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
PubChem CID134407247
Molecular FormulaC25H28ClFN2O5S
Molecular Weight523.03 g/mol
Exact Mass522.14
IUPAC Name2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-fluoro-2,7-dimethyl-9-methylsulfonyl-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(Cl)cc2OC(C)(C)C)c2c(F)c(C)n3c2c1N(S(C)(=O)=O)CC3
InChIInChI=1S/C25H28ClFN2O5S/c1-13-17(12-19(30)31)20(16-8-7-15(26)11-18(16)34-25(3,4)5)21-22(27)14(2)28-9-10-29(35(6,32)33)23(13)24(21)28/h7-8,11H,9-10,12H2,1-6H3,(H,30,31)
InChIKeyHHXIGQKZDAEBAN-UHFFFAOYSA-N
XLogP5.30
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.03
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-fluoro-2,7-dimethyl-9-methylsulfonyl-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-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-fluoro-2,7-dimethyl-9-methylsulfonyl-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-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-fluoro-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (CID 134407247) is 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-fluoro-2,7-dimethyl-9-methylsulfonyl-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-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-fluoro-2,7-dimethyl-9-methylsulfonyl-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-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-fluoro-2,7-dimethyl-9-methylsulfonyl-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(Cl)cc2OC(C)(C)C)c2c(F)c(C)n3c2c1N(S(C)(=O)=O)CC3.
What is the InChIKey of 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-fluoro-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The InChIKey is HHXIGQKZDAEBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN2O5S/c1-13-17(12-19(30)31)20(16-8-7-15(26)11-18(16)34-25(3,4)5)21-22(27)14(2)28-9-10-29(35(6,32)33)23(13)24(21)28/h7-8,11H,9-10,12H2,1-6H3,(H,30,31).
What are the key properties of 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-fluoro-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-fluoro-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid has a molecular weight of 523.03 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-3-fluoro-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is sourced from PubChem (CID 134407247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).