5-[1-fluoro-2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[1-fluoro-2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
C103H111F2N23O12 — CID 159438452
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[1-fluoro-2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[1-fluoro-2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESCc1c(C(F)CN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)ccc2c1COC2=O.Cc1c(C(F)CN2CCN(C(=O)Cc3ccc(-n4cncn4)nc3)CC2)ccc2c1COC2=O.Cc1c(CCN2CCN(C(=O)C3CCCc4nc(-n5cncn5)ccc43)CC2)ccc2c1COC2=O.O=C1OCCc2cc(CCN3CCN(C(=O)C4CCCc5nc(-n6cncn6)ccc54)CC3)ccc21
InChIInChI=1S/2C27H30N6O3.C25H26FN5O3.C24H25FN6O3/c1-18-19(5-6-22-23(18)15-36-27(22)35)9-10-31-11-13-32(14-12-31)26(34)21-3-2-4-24-20(21)7-8-25(30-24)33-17-28-16-29-33;34-26(23-2-1-3-24-22(23)6-7-25(30-24)33-18-28-17-29-33)32-13-11-31(12-14-32)10-8-19-4-5-21-20(16-19)9-15-36-27(21)35;1-17-20(6-7-21-22(17)14-34-25(21)33)23(26)13-29-8-10-30(11-9-29)24(32)12-18-2-4-19(5-3-18)31-16-27-15-28-31;1-16-18(3-4-19-20(16)13-34-24(19)33)21(25)12-29-6-8-30(9-7-29)23(32)10-17-2-5-22(27-11-17)31-15-26-14-28-31/h5-8,16-17,21H,2-4,9-15H2,1H3;4-7,16-18,23H,1-3,8-15H2;2-7,15-16,23H,8-14H2,1H3;2-5,11,14-15,21H,6-10,12-13H2,1H3
InChIKeyLRWHORXCENVKDN-UHFFFAOYSA-N
MW1901.17 g/mol
LogP9.31
Rot. Bonds22
About 5-[1-fluoro-2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[1-fluoro-2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
5-[1-fluoro-2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[1-fluoro-2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (PubChem CID 159438452) has the molecular formula C103H111F2N23O12 and a molecular weight of 1901.17 g/mol. Its IUPAC name is 5-[1-fluoro-2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[1-fluoro-2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.
Molecular Properties
| Compound Name | 5-[1-fluoro-2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[1-fluoro-2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one |
|---|---|
| PubChem CID | 159438452 |
| Molecular Formula | C103H111F2N23O12 |
| Molecular Weight | 1901.17 g/mol |
| Exact Mass | 1899.88 |
| IUPAC Name | 5-[1-fluoro-2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[1-fluoro-2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one |
| SMILES | Cc1c(C(F)CN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)ccc2c1COC2=O.Cc1c(C(F)CN2CCN(C(=O)Cc3ccc(-n4cncn4)nc3)CC2)ccc2c1COC2=O.Cc1c(CCN2CCN(C(=O)C3CCCc4nc(-n5cncn5)ccc43)CC2)ccc2c1COC2=O.O=C1OCCc2cc(CCN3CCN(C(=O)C4CCCc5nc(-n6cncn6)ccc54)CC3)ccc21 |
| InChI | InChI=1S/2C27H30N6O3.C25H26FN5O3.C24H25FN6O3/c1-18-19(5-6-22-23(18)15-36-27(22)35)9-10-31-11-13-32(14-12-31)26(34)21-3-2-4-24-20(21)7-8-25(30-24)33-17-28-16-29-33;34-26(23-2-1-3-24-22(23)6-7-25(30-24)33-18-28-17-29-33)32-13-11-31(12-14-32)10-8-19-4-5-21-20(16-19)9-15-36-27(21)35;1-17-20(6-7-21-22(17)14-34-25(21)33)23(26)13-29-8-10-30(11-9-29)24(32)12-18-2-4-19(5-3-18)31-16-27-15-28-31;1-16-18(3-4-19-20(16)13-34-24(19)33)21(25)12-29-6-8-30(9-7-29)23(32)10-17-2-5-22(27-11-17)31-15-26-14-28-31/h5-8,16-17,21H,2-4,9-15H2,1H3;4-7,16-18,23H,1-3,8-15H2;2-7,15-16,23H,8-14H2,1H3;2-5,11,14-15,21H,6-10,12-13H2,1H3 |
| InChIKey | LRWHORXCENVKDN-UHFFFAOYSA-N |
| XLogP | 9.31 |
| TPSA | 360.91 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 140 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1901.17 |
| LogP ≤ 5 | 9.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 31 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 5-[1-fluoro-2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[1-fluoro-2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 5-[1-fluoro-2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[1-fluoro-2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (CID 159438452) is 5-[1-fluoro-2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[1-fluoro-2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 5-[1-fluoro-2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[1-fluoro-2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 5-[1-fluoro-2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[1-fluoro-2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is Cc1c(C(F)CN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)ccc2c1COC2=O.Cc1c(C(F)CN2CCN(C(=O)Cc3ccc(-n4cncn4)nc3)CC2)ccc2c1COC2=O.Cc1c(CCN2CCN(C(=O)C3CCCc4nc(-n5cncn5)ccc43)CC2)ccc2c1COC2=O.O=C1OCCc2cc(CCN3CCN(C(=O)C4CCCc5nc(-n6cncn6)ccc54)CC3)ccc21.
What is the InChIKey of 5-[1-fluoro-2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[1-fluoro-2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The InChIKey is LRWHORXCENVKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H30N6O3.C25H26FN5O3.C24H25FN6O3/c1-18-19(5-6-22-23(18)15-36-27(22)35)9-10-31-11-13-32(14-12-31)26(34)21-3-2-4-24-20(21)7-8-25(30-24)33-17-28-16-29-33;34-26(23-2-1-3-24-22(23)6-7-25(30-24)33-18-28-17-29-33)32-13-11-31(12-14-32)10-8-19-4-5-21-20(16-19)9-15-36-27(21)35;1-17-20(6-7-21-22(17)14-34-25(21)33)23(26)13-29-8-10-30(11-9-29)24(32)12-18-2-4-19(5-3-18)31-16-27-15-28-31;1-16-18(3-4-19-20(16)13-34-24(19)33)21(25)12-29-6-8-30(9-7-29)23(32)10-17-2-5-22(27-11-17)31-15-26-14-28-31/h5-8,16-17,21H,2-4,9-15H2,1H3;4-7,16-18,23H,1-3,8-15H2;2-7,15-16,23H,8-14H2,1H3;2-5,11,14-15,21H,6-10,12-13H2,1H3.
What are the key properties of 5-[1-fluoro-2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[1-fluoro-2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
5-[1-fluoro-2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[1-fluoro-2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one has a molecular weight of 1901.17 g/mol, XLogP of 9.31, 22 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-fluoro-2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[1-fluoro-2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydroquinoline-5-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 159438452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159438452 — identifiers, structure, computed properties (public domain)
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