2-[2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol

C32H29FN2O2S — CID 67849914

IUPAC2-[2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol
SMILESCC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCO)n3Cc2cccc(F)c2)S1
InChIInChI=1S/C32H29FN2O2S/c1-21-16-27-30(37-20-26-11-10-24(18-34-26)23-7-3-2-4-8-23)13-12-28-31(27)32(38-21)29(14-15-36)35(28)19-22-6-5-9-25(33)17-22/h2-13,17-18,21,36H,14-16,19-20H2,1H3
InChIKeyCPSKVLPUJUWQLN-UHFFFAOYSA-N
MW524.66 g/mol
LogP7.04
Rot. Bonds8

About 2-[2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol

2-[2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol (PubChem CID 67849914) has the molecular formula C32H29FN2O2S and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-[2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol.

Molecular Properties

Compound Name2-[2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol
PubChem CID67849914
Molecular FormulaC32H29FN2O2S
Molecular Weight524.66 g/mol
Exact Mass524.19
IUPAC Name2-[2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol
SMILESCC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCO)n3Cc2cccc(F)c2)S1
InChIInChI=1S/C32H29FN2O2S/c1-21-16-27-30(37-20-26-11-10-24(18-34-26)23-7-3-2-4-8-23)13-12-28-31(27)32(38-21)29(14-15-36)35(28)19-22-6-5-9-25(33)17-22/h2-13,17-18,21,36H,14-16,19-20H2,1H3
InChIKeyCPSKVLPUJUWQLN-UHFFFAOYSA-N
XLogP7.04
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol?
The IUPAC name of 2-[2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol (CID 67849914) is 2-[2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol.
What is the SMILES notation for 2-[2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol?
The canonical SMILES for 2-[2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol is CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCO)n3Cc2cccc(F)c2)S1.
What is the InChIKey of 2-[2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol?
The InChIKey is CPSKVLPUJUWQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN2O2S/c1-21-16-27-30(37-20-26-11-10-24(18-34-26)23-7-3-2-4-8-23)13-12-28-31(27)32(38-21)29(14-15-36)35(28)19-22-6-5-9-25(33)17-22/h2-13,17-18,21,36H,14-16,19-20H2,1H3.
What are the key properties of 2-[2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol?
2-[2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol has a molecular weight of 524.66 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol is sourced from PubChem (CID 67849914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).