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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

C23H26FN5O3S — CID 155922689

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-(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
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(F)cc4)C4CCNC(S2)C34)C1
InChIInChI=1S/C23H26FN5O3S/c1-2-17(30)28-11-3-4-14(12-28)26-21(31)20-19-18-16(9-10-25-22(18)33-20)29(23(32)27-19)15-7-5-13(24)6-8-15/h2,5-8,14,16,18,22,25H,1,3-4,9-12H2,(H,26,31)(H,27,32)/t14-,16?,18?,22?/m1/s1
InChIKeyGMEYHBCVSUAIPW-QOCVKUSBSA-N
MW471.56 g/mol
LogP1.91
Rot. Bonds4

About 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

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 (PubChem CID 155922689) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID155922689
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC Name7-(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
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(F)cc4)C4CCNC(S2)C34)C1
InChIInChI=1S/C23H26FN5O3S/c1-2-17(30)28-11-3-4-14(12-28)26-21(31)20-19-18-16(9-10-25-22(18)33-20)29(23(32)27-19)15-7-5-13(24)6-8-15/h2,5-8,14,16,18,22,25H,1,3-4,9-12H2,(H,26,31)(H,27,32)/t14-,16?,18?,22?/m1/s1
InChIKeyGMEYHBCVSUAIPW-QOCVKUSBSA-N
XLogP1.91
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(F)cc4)C4CCNC(S2)C34)C1.
What is the InChIKey of 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?
The InChIKey is GMEYHBCVSUAIPW-QOCVKUSBSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c1-2-17(30)28-11-3-4-14(12-28)26-21(31)20-19-18-16(9-10-25-22(18)33-20)29(23(32)27-19)15-7-5-13(24)6-8-15/h2,5-8,14,16,18,22,25H,1,3-4,9-12H2,(H,26,31)(H,27,32)/t14-,16?,18?,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 471.56 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155922689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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