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

C29H30FN5O4S — CID 155922509

IUPAC7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1CC[C@@H](NC(=O)C2=C3NC(=O)N(c4c(C)cc(Oc5ccccc5)cc4F)C4CCNC(S2)C34)C1
InChIInChI=1S/C29H30FN5O4S/c1-3-22(36)34-12-10-17(15-34)32-27(37)26-24-23-21(9-11-31-28(23)40-26)35(29(38)33-24)25-16(2)13-19(14-20(25)30)39-18-7-5-4-6-8-18/h3-8,13-14,17,21,23,28,31H,1,9-12,15H2,2H3,(H,32,37)(H,33,38)/t17-,21?,23?,28?/m1/s1
InChIKeyLCKBAEFPKARYFK-JOKQZACSSA-N
MW563.66 g/mol
LogP3.62
Rot. Bonds6

About 7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-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-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922509) has the molecular formula C29H30FN5O4S and a molecular weight of 563.66 g/mol. Its IUPAC name is 7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-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-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155922509
Molecular FormulaC29H30FN5O4S
Molecular Weight563.66 g/mol
Exact Mass563.20
IUPAC Name7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1CC[C@@H](NC(=O)C2=C3NC(=O)N(c4c(C)cc(Oc5ccccc5)cc4F)C4CCNC(S2)C34)C1
InChIInChI=1S/C29H30FN5O4S/c1-3-22(36)34-12-10-17(15-34)32-27(37)26-24-23-21(9-11-31-28(23)40-26)35(29(38)33-24)25-16(2)13-19(14-20(25)30)39-18-7-5-4-6-8-18/h3-8,13-14,17,21,23,28,31H,1,9-12,15H2,2H3,(H,32,37)(H,33,38)/t17-,21?,23?,28?/m1/s1
InChIKeyLCKBAEFPKARYFK-JOKQZACSSA-N
XLogP3.62
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 53.62
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-enoylpyrrolidin-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-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922509) is 7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-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-enoylpyrrolidin-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-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1CC[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-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is LCKBAEFPKARYFK-JOKQZACSSA-N. The full InChI is InChI=1S/C29H30FN5O4S/c1-3-22(36)34-12-10-17(15-34)32-27(37)26-24-23-21(9-11-31-28(23)40-26)35(29(38)33-24)25-16(2)13-19(14-20(25)30)39-18-7-5-4-6-8-18/h3-8,13-14,17,21,23,28,31H,1,9-12,15H2,2H3,(H,32,37)(H,33,38)/t17-,21?,23?,28?/m1/s1.
What are the key properties of 7-(2-fluoro-6-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-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-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 3.62, 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-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).