2-[(10R)-5-(4-chlorophenyl)-10-(fluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H30ClFN2O5S — CID 134407603

IUPAC2-[(10R)-5-(4-chlorophenyl)-10-(fluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c2cc(C)n3c2c1N(S(C)(=O)=O)[C@@H](CF)C3
InChIInChI=1S/C26H30ClFN2O5S/c1-14-11-19-21(16-7-9-17(27)10-8-16)20(24(25(31)32)35-26(3,4)5)15(2)22-23(19)29(14)13-18(12-28)30(22)36(6,33)34/h7-11,18,24H,12-13H2,1-6H3,(H,31,32)/t18-,24?/m0/s1
InChIKeyNLGPOCASDITIPQ-VEXWJQHLSA-N
MW537.05 g/mol
LogP5.64
Rot. Bonds6

About 2-[(10R)-5-(4-chlorophenyl)-10-(fluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[(10R)-5-(4-chlorophenyl)-10-(fluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134407603) has the molecular formula C26H30ClFN2O5S and a molecular weight of 537.05 g/mol. Its IUPAC name is 2-[(10R)-5-(4-chlorophenyl)-10-(fluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(10R)-5-(4-chlorophenyl)-10-(fluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134407603
Molecular FormulaC26H30ClFN2O5S
Molecular Weight537.05 g/mol
Exact Mass536.15
IUPAC Name2-[(10R)-5-(4-chlorophenyl)-10-(fluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c2cc(C)n3c2c1N(S(C)(=O)=O)[C@@H](CF)C3
InChIInChI=1S/C26H30ClFN2O5S/c1-14-11-19-21(16-7-9-17(27)10-8-16)20(24(25(31)32)35-26(3,4)5)15(2)22-23(19)29(14)13-18(12-28)30(22)36(6,33)34/h7-11,18,24H,12-13H2,1-6H3,(H,31,32)/t18-,24?/m0/s1
InChIKeyNLGPOCASDITIPQ-VEXWJQHLSA-N
XLogP5.64
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.05
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(10R)-5-(4-chlorophenyl)-10-(fluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(10R)-5-(4-chlorophenyl)-10-(fluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[(10R)-5-(4-chlorophenyl)-10-(fluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134407603) is 2-[(10R)-5-(4-chlorophenyl)-10-(fluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(10R)-5-(4-chlorophenyl)-10-(fluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[(10R)-5-(4-chlorophenyl)-10-(fluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c2cc(C)n3c2c1N(S(C)(=O)=O)[C@@H](CF)C3.
What is the InChIKey of 2-[(10R)-5-(4-chlorophenyl)-10-(fluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NLGPOCASDITIPQ-VEXWJQHLSA-N. The full InChI is InChI=1S/C26H30ClFN2O5S/c1-14-11-19-21(16-7-9-17(27)10-8-16)20(24(25(31)32)35-26(3,4)5)15(2)22-23(19)29(14)13-18(12-28)30(22)36(6,33)34/h7-11,18,24H,12-13H2,1-6H3,(H,31,32)/t18-,24?/m0/s1.
What are the key properties of 2-[(10R)-5-(4-chlorophenyl)-10-(fluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[(10R)-5-(4-chlorophenyl)-10-(fluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 537.05 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10R)-5-(4-chlorophenyl)-10-(fluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134407603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).