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

C30H32FN5O4S — CID 155922483

IUPACN-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1C[C@H](F)C[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C30H32FN5O4S/c1-3-24(37)35-15-18(31)14-19(16-35)33-28(38)27-26-25-23(11-12-32-29(25)41-27)36(30(39)34-26)22-10-9-21(13-17(22)2)40-20-7-5-4-6-8-20/h3-10,13,18-19,23,25,29,32H,1,11-12,14-16H2,2H3,(H,33,38)(H,34,39)/t18-,19-,23?,25?,29?/m1/s1
InChIKeyKMGXZSMTORQEJO-YUHYLSLJSA-N
MW577.68 g/mol
LogP3.82
Rot. Bonds6

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

N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922483) has the molecular formula C30H32FN5O4S and a molecular weight of 577.68 g/mol. Its IUPAC name is N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155922483
Molecular FormulaC30H32FN5O4S
Molecular Weight577.68 g/mol
Exact Mass577.22
IUPAC NameN-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESC=CC(=O)N1C[C@H](F)C[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C1
InChIInChI=1S/C30H32FN5O4S/c1-3-24(37)35-15-18(31)14-19(16-35)33-28(38)27-26-25-23(11-12-32-29(25)41-27)36(30(39)34-26)22-10-9-21(13-17(22)2)40-20-7-5-4-6-8-20/h3-10,13,18-19,23,25,29,32H,1,11-12,14-16H2,2H3,(H,33,38)(H,34,39)/t18-,19-,23?,25?,29?/m1/s1
InChIKeyKMGXZSMTORQEJO-YUHYLSLJSA-N
XLogP3.82
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 ≤ 53.82
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 N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922483) is N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1C[C@H](F)C[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C1.
What is the InChIKey of N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is KMGXZSMTORQEJO-YUHYLSLJSA-N. The full InChI is InChI=1S/C30H32FN5O4S/c1-3-24(37)35-15-18(31)14-19(16-35)33-28(38)27-26-25-23(11-12-32-29(25)41-27)36(30(39)34-26)22-10-9-21(13-17(22)2)40-20-7-5-4-6-8-20/h3-10,13,18-19,23,25,29,32H,1,11-12,14-16H2,2H3,(H,33,38)(H,34,39)/t18-,19-,23?,25?,29?/m1/s1.
What are the key properties of N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).