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

C27H29FN4O4S — CID 155922521

IUPAC7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3S)-oxan-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1c(N2C(=O)NC3=C(C(=O)N[C@H]4CCCOC4)SC4NCCC2C34)ccc(Oc2ccccc2)c1F
InChIInChI=1S/C27H29FN4O4S/c1-15-18(9-10-20(22(15)28)36-17-7-3-2-4-8-17)32-19-11-12-29-26-21(19)23(31-27(32)34)24(37-26)25(33)30-16-6-5-13-35-14-16/h2-4,7-10,16,19,21,26,29H,5-6,11-14H2,1H3,(H,30,33)(H,31,34)/t16-,19?,21?,26?/m0/s1
InChIKeyHERJOXXLNBCADR-JSOHRCNXSA-N
MW524.62 g/mol
LogP4.01
Rot. Bonds5

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

7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3S)-oxan-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922521) has the molecular formula C27H29FN4O4S and a molecular weight of 524.62 g/mol. Its IUPAC name is 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3S)-oxan-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3S)-oxan-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155922521
Molecular FormulaC27H29FN4O4S
Molecular Weight524.62 g/mol
Exact Mass524.19
IUPAC Name7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3S)-oxan-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1c(N2C(=O)NC3=C(C(=O)N[C@H]4CCCOC4)SC4NCCC2C34)ccc(Oc2ccccc2)c1F
InChIInChI=1S/C27H29FN4O4S/c1-15-18(9-10-20(22(15)28)36-17-7-3-2-4-8-17)32-19-11-12-29-26-21(19)23(31-27(32)34)24(37-26)25(33)30-16-6-5-13-35-14-16/h2-4,7-10,16,19,21,26,29H,5-6,11-14H2,1H3,(H,30,33)(H,31,34)/t16-,19?,21?,26?/m0/s1
InChIKeyHERJOXXLNBCADR-JSOHRCNXSA-N
XLogP4.01
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3S)-oxan-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3S)-oxan-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922521) is 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3S)-oxan-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3S)-oxan-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3S)-oxan-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is Cc1c(N2C(=O)NC3=C(C(=O)N[C@H]4CCCOC4)SC4NCCC2C34)ccc(Oc2ccccc2)c1F.
What is the InChIKey of 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3S)-oxan-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is HERJOXXLNBCADR-JSOHRCNXSA-N. The full InChI is InChI=1S/C27H29FN4O4S/c1-15-18(9-10-20(22(15)28)36-17-7-3-2-4-8-17)32-19-11-12-29-26-21(19)23(31-27(32)34)24(37-26)25(33)30-16-6-5-13-35-14-16/h2-4,7-10,16,19,21,26,29H,5-6,11-14H2,1H3,(H,30,33)(H,31,34)/t16-,19?,21?,26?/m0/s1.
What are the key properties of 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3S)-oxan-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3S)-oxan-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 524.62 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[(3S)-oxan-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).