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

C30H32FN5O4S — CID 155922496

IUPAC7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4c(C)cc(Oc5ccccc5)cc4F)C4CCNC(S2)C34)C1
InChIInChI=1S/C30H32FN5O4S/c1-3-23(37)35-13-7-8-18(16-35)33-28(38)27-25-24-22(11-12-32-29(24)41-27)36(30(39)34-25)26-17(2)14-20(15-21(26)31)40-19-9-5-4-6-10-19/h3-6,9-10,14-15,18,22,24,29,32H,1,7-8,11-13,16H2,2H3,(H,33,38)(H,34,39)/t18-,22?,24?,29?/m1/s1
InChIKeyDVLSCKMAHLXFDW-JILIHXHHSA-N
MW577.68 g/mol
LogP4.01
Rot. Bonds6

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

7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922496) has the molecular formula C30H32FN5O4S and a molecular weight of 577.68 g/mol. Its IUPAC name is 7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155922496
Molecular FormulaC30H32FN5O4S
Molecular Weight577.68 g/mol
Exact Mass577.22
IUPAC Name7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4c(C)cc(Oc5ccccc5)cc4F)C4CCNC(S2)C34)C1
InChIInChI=1S/C30H32FN5O4S/c1-3-23(37)35-13-7-8-18(16-35)33-28(38)27-25-24-22(11-12-32-29(24)41-27)36(30(39)34-25)26-17(2)14-20(15-21(26)31)40-19-9-5-4-6-10-19/h3-6,9-10,14-15,18,22,24,29,32H,1,7-8,11-13,16H2,2H3,(H,33,38)(H,34,39)/t18-,22?,24?,29?/m1/s1
InChIKeyDVLSCKMAHLXFDW-JILIHXHHSA-N
XLogP4.01
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of 7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922496) is 7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for 7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for 7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4c(C)cc(Oc5ccccc5)cc4F)C4CCNC(S2)C34)C1.
What is the InChIKey of 7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is DVLSCKMAHLXFDW-JILIHXHHSA-N. The full InChI is InChI=1S/C30H32FN5O4S/c1-3-23(37)35-13-7-8-18(16-35)33-28(38)27-25-24-22(11-12-32-29(24)41-27)36(30(39)34-25)26-17(2)14-20(15-21(26)31)40-19-9-5-4-6-10-19/h3-6,9-10,14-15,18,22,24,29,32H,1,7-8,11-13,16H2,2H3,(H,33,38)(H,34,39)/t18-,22?,24?,29?/m1/s1.
What are the key properties of 7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 577.68 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).