2-[3-(2,6-difluorophenyl)-8-methyl-4a-propan-2-yl-4,5,6,7-tetrahydrocinnolin-8-yl]propan-2-ol

C21H28F2N2O — CID 123148909

IUPAC2-[3-(2,6-difluorophenyl)-8-methyl-4a-propan-2-yl-4,5,6,7-tetrahydrocinnolin-8-yl]propan-2-ol
SMILESCC(C)C12CCCC(C)(C(C)(C)O)C1=NN=C(c1c(F)cccc1F)C2
InChIInChI=1S/C21H28F2N2O/c1-13(2)21-11-7-10-20(5,19(3,4)26)18(21)25-24-16(12-21)17-14(22)8-6-9-15(17)23/h6,8-9,13,26H,7,10-12H2,1-5H3
InChIKeyCWXWLLBAKPHNLO-UHFFFAOYSA-N
MW362.46 g/mol
LogP5.12
Rot. Bonds3

About 2-[3-(2,6-difluorophenyl)-8-methyl-4a-propan-2-yl-4,5,6,7-tetrahydrocinnolin-8-yl]propan-2-ol

2-[3-(2,6-difluorophenyl)-8-methyl-4a-propan-2-yl-4,5,6,7-tetrahydrocinnolin-8-yl]propan-2-ol (PubChem CID 123148909) has the molecular formula C21H28F2N2O and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[3-(2,6-difluorophenyl)-8-methyl-4a-propan-2-yl-4,5,6,7-tetrahydrocinnolin-8-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(2,6-difluorophenyl)-8-methyl-4a-propan-2-yl-4,5,6,7-tetrahydrocinnolin-8-yl]propan-2-ol
PubChem CID123148909
Molecular FormulaC21H28F2N2O
Molecular Weight362.46 g/mol
Exact Mass362.22
IUPAC Name2-[3-(2,6-difluorophenyl)-8-methyl-4a-propan-2-yl-4,5,6,7-tetrahydrocinnolin-8-yl]propan-2-ol
SMILESCC(C)C12CCCC(C)(C(C)(C)O)C1=NN=C(c1c(F)cccc1F)C2
InChIInChI=1S/C21H28F2N2O/c1-13(2)21-11-7-10-20(5,19(3,4)26)18(21)25-24-16(12-21)17-14(22)8-6-9-15(17)23/h6,8-9,13,26H,7,10-12H2,1-5H3
InChIKeyCWXWLLBAKPHNLO-UHFFFAOYSA-N
XLogP5.12
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-difluorophenyl)-8-methyl-4a-propan-2-yl-4,5,6,7-tetrahydrocinnolin-8-yl]propan-2-ol?
The IUPAC name of 2-[3-(2,6-difluorophenyl)-8-methyl-4a-propan-2-yl-4,5,6,7-tetrahydrocinnolin-8-yl]propan-2-ol (CID 123148909) is 2-[3-(2,6-difluorophenyl)-8-methyl-4a-propan-2-yl-4,5,6,7-tetrahydrocinnolin-8-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(2,6-difluorophenyl)-8-methyl-4a-propan-2-yl-4,5,6,7-tetrahydrocinnolin-8-yl]propan-2-ol?
The canonical SMILES for 2-[3-(2,6-difluorophenyl)-8-methyl-4a-propan-2-yl-4,5,6,7-tetrahydrocinnolin-8-yl]propan-2-ol is CC(C)C12CCCC(C)(C(C)(C)O)C1=NN=C(c1c(F)cccc1F)C2.
What is the InChIKey of 2-[3-(2,6-difluorophenyl)-8-methyl-4a-propan-2-yl-4,5,6,7-tetrahydrocinnolin-8-yl]propan-2-ol?
The InChIKey is CWXWLLBAKPHNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O/c1-13(2)21-11-7-10-20(5,19(3,4)26)18(21)25-24-16(12-21)17-14(22)8-6-9-15(17)23/h6,8-9,13,26H,7,10-12H2,1-5H3.
What are the key properties of 2-[3-(2,6-difluorophenyl)-8-methyl-4a-propan-2-yl-4,5,6,7-tetrahydrocinnolin-8-yl]propan-2-ol?
2-[3-(2,6-difluorophenyl)-8-methyl-4a-propan-2-yl-4,5,6,7-tetrahydrocinnolin-8-yl]propan-2-ol has a molecular weight of 362.46 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-difluorophenyl)-8-methyl-4a-propan-2-yl-4,5,6,7-tetrahydrocinnolin-8-yl]propan-2-ol is sourced from PubChem (CID 123148909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).