7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C28H32FN5O3S — CID 155922519

IUPAC7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1c(N2C(=O)NC3=C(C(=O)N[C@@H]4CCCN(C)C4)SC4NCCC2C34)ccc(Oc2ccccc2)c1F
InChIInChI=1S/C28H32FN5O3S/c1-16-19(10-11-21(23(16)29)37-18-8-4-3-5-9-18)34-20-12-13-30-27-22(20)24(32-28(34)36)25(38-27)26(35)31-17-7-6-14-33(2)15-17/h3-5,8-11,17,20,22,27,30H,6-7,12-15H2,1-2H3,(H,31,35)(H,32,36)/t17-,20?,22?,27?/m1/s1
InChIKeyRZDLWHQBOVEUSM-RCJBGLKOSA-N
MW537.66 g/mol
LogP3.93
Rot. Bonds5

About 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922519) has the molecular formula C28H32FN5O3S and a molecular weight of 537.66 g/mol. Its IUPAC name is 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155922519
Molecular FormulaC28H32FN5O3S
Molecular Weight537.66 g/mol
Exact Mass537.22
IUPAC Name7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1c(N2C(=O)NC3=C(C(=O)N[C@@H]4CCCN(C)C4)SC4NCCC2C34)ccc(Oc2ccccc2)c1F
InChIInChI=1S/C28H32FN5O3S/c1-16-19(10-11-21(23(16)29)37-18-8-4-3-5-9-18)34-20-12-13-30-27-22(20)24(32-28(34)36)25(38-27)26(35)31-17-7-6-14-33(2)15-17/h3-5,8-11,17,20,22,27,30H,6-7,12-15H2,1-2H3,(H,31,35)(H,32,36)/t17-,20?,22?,27?/m1/s1
InChIKeyRZDLWHQBOVEUSM-RCJBGLKOSA-N
XLogP3.93
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922519) is 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is Cc1c(N2C(=O)NC3=C(C(=O)N[C@@H]4CCCN(C)C4)SC4NCCC2C34)ccc(Oc2ccccc2)c1F.
What is the InChIKey of 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is RZDLWHQBOVEUSM-RCJBGLKOSA-N. The full InChI is InChI=1S/C28H32FN5O3S/c1-16-19(10-11-21(23(16)29)37-18-8-4-3-5-9-18)34-20-12-13-30-27-22(20)24(32-28(34)36)25(38-27)26(35)31-17-7-6-14-33(2)15-17/h3-5,8-11,17,20,22,27,30H,6-7,12-15H2,1-2H3,(H,31,35)(H,32,36)/t17-,20?,22?,27?/m1/s1.
What are the key properties of 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).