7-(2,6-difluoro-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

C29H29F2N5O4S — CID 155922527

IUPAC7-(2,6-difluoro-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(F)cc(Oc5ccccc5)cc4F)C4CCNC(S2)C34)C1
InChIInChI=1S/C29H29F2N5O4S/c1-2-22(37)35-12-6-7-16(15-35)33-27(38)26-24-23-21(10-11-32-28(23)41-26)36(29(39)34-24)25-19(30)13-18(14-20(25)31)40-17-8-4-3-5-9-17/h2-5,8-9,13-14,16,21,23,28,32H,1,6-7,10-12,15H2,(H,33,38)(H,34,39)/t16-,21?,23?,28?/m1/s1
InChIKeyIJCDLHDFCDQKTN-JDTIAOCQSA-N
MW581.65 g/mol
LogP3.84
Rot. Bonds6

About 7-(2,6-difluoro-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-(2,6-difluoro-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 155922527) has the molecular formula C29H29F2N5O4S and a molecular weight of 581.65 g/mol. Its IUPAC name is 7-(2,6-difluoro-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-(2,6-difluoro-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 CID155922527
Molecular FormulaC29H29F2N5O4S
Molecular Weight581.65 g/mol
Exact Mass581.19
IUPAC Name7-(2,6-difluoro-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(F)cc(Oc5ccccc5)cc4F)C4CCNC(S2)C34)C1
InChIInChI=1S/C29H29F2N5O4S/c1-2-22(37)35-12-6-7-16(15-35)33-27(38)26-24-23-21(10-11-32-28(23)41-26)36(29(39)34-24)25-19(30)13-18(14-20(25)31)40-17-8-4-3-5-9-17/h2-5,8-9,13-14,16,21,23,28,32H,1,6-7,10-12,15H2,(H,33,38)(H,34,39)/t16-,21?,23?,28?/m1/s1
InChIKeyIJCDLHDFCDQKTN-JDTIAOCQSA-N
XLogP3.84
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(2,6-difluoro-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 with MolForge

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Related Compounds

7-(3-methyl-5-phenoxy-2-pyridinyl)-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 155922868
7-(4-fluorophenyl)-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 155922689
7-(2-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 155922485
7-(3-benzylphenyl)-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 155922879
7-(2-fluorophenyl)-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 155922730
6-oxo-7-(6-phenoxypyridazin-3-yl)-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 155922739
6-oxo-7-(4-propan-2-yloxyphenyl)-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 155922806
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155921654
7-[2-methyl-4-(trifluoromethoxy)phenyl]-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 155922820
7-[3-(3-methylphenyl)phenyl]-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 155922880
6-oxo-7-(4-phenoxyphenyl)-N-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155922845
N-[(3S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155922903

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-difluoro-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-(2,6-difluoro-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 155922527) is 7-(2,6-difluoro-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-(2,6-difluoro-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-(2,6-difluoro-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(F)cc(Oc5ccccc5)cc4F)C4CCNC(S2)C34)C1.
What is the InChIKey of 7-(2,6-difluoro-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 IJCDLHDFCDQKTN-JDTIAOCQSA-N. The full InChI is InChI=1S/C29H29F2N5O4S/c1-2-22(37)35-12-6-7-16(15-35)33-27(38)26-24-23-21(10-11-32-28(23)41-26)36(29(39)34-24)25-19(30)13-18(14-20(25)31)40-17-8-4-3-5-9-17/h2-5,8-9,13-14,16,21,23,28,32H,1,6-7,10-12,15H2,(H,33,38)(H,34,39)/t16-,21?,23?,28?/m1/s1.
What are the key properties of 7-(2,6-difluoro-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-(2,6-difluoro-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 581.65 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-difluoro-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 155922527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).