7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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

C30H31F2N5O4S — CID 155922523

IUPAC7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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(c4ccc(Oc5c(F)cccc5F)cc4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C30H31F2N5O4S/c1-3-23(38)36-13-5-6-17(15-36)34-28(39)27-25-24-22(11-12-33-29(24)42-27)37(30(40)35-25)21-10-9-18(14-16(21)2)41-26-19(31)7-4-8-20(26)32/h3-4,7-10,14,17,22,24,29,33H,1,5-6,11-13,15H2,2H3,(H,34,39)(H,35,40)/t17-,22?,24?,29?/m1/s1
InChIKeyBPMYOSPDXZDEHA-FYXCJKFZSA-N
MW595.67 g/mol
LogP4.15
Rot. Bonds6

About 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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 155922523) has the molecular formula C30H31F2N5O4S and a molecular weight of 595.67 g/mol. Its IUPAC name is 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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 CID155922523
Molecular FormulaC30H31F2N5O4S
Molecular Weight595.67 g/mol
Exact Mass595.21
IUPAC Name7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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(c4ccc(Oc5c(F)cccc5F)cc4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C30H31F2N5O4S/c1-3-23(38)36-13-5-6-17(15-36)34-28(39)27-25-24-22(11-12-33-29(24)42-27)37(30(40)35-25)21-10-9-18(14-16(21)2)41-26-19(31)7-4-8-20(26)32/h3-4,7-10,14,17,22,24,29,33H,1,5-6,11-13,15H2,2H3,(H,34,39)(H,35,40)/t17-,22?,24?,29?/m1/s1
InChIKeyBPMYOSPDXZDEHA-FYXCJKFZSA-N
XLogP4.15
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 54.15
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-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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 155922523) is 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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(c4ccc(Oc5c(F)cccc5F)cc4C)C4CCNC(S2)C34)C1.
What is the InChIKey of 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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 BPMYOSPDXZDEHA-FYXCJKFZSA-N. The full InChI is InChI=1S/C30H31F2N5O4S/c1-3-23(38)36-13-5-6-17(15-36)34-28(39)27-25-24-22(11-12-33-29(24)42-27)37(30(40)35-25)21-10-9-18(14-16(21)2)41-26-19(31)7-4-8-20(26)32/h3-4,7-10,14,17,22,24,29,33H,1,5-6,11-13,15H2,2H3,(H,34,39)(H,35,40)/t17-,22?,24?,29?/m1/s1.
What are the key properties of 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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 595.67 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-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 155922523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).