6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzoxazol-2-amine;5-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole;4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1,8-naphthyridin-2-yl]morpholine;4-[4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-2-yl]morpholine;4-[5-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-pyridinyl]morpholine
C103H102F4N22O6 — CID 158139881
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzoxazol-2-amine;5-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole;4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1,8-naphthyridin-2-yl]morpholine;4-[4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-2-yl]morpholine;4-[5-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-pyridinyl]morpholine
SMILESCNc1nc2ccc(N3CCc4[nH]c5ccc(F)cc5c4C3)cc2o1.Fc1ccc2[nH]c3c(c2c1)CN(c1ccnc(N2CCOCC2)n1)CC3.Fc1ccc2[nH]c3c(c2c1)CN(c1cnc2nc(N4CCOCC4)ccc2c1)CC3.Fc1cccc2c3c([nH]c12)CCN(c1ccc2oc(N4CCOCC4)nc2c1)C3.c1ccc2c3c([nH]c2c1)CCN(c1ccc(N2CCOCC2)nc1)C3
InChIInChI=1S/C23H22FN5O.C22H21FN4O2.C20H22N4O.C19H20FN5O.C19H17FN4O/c24-16-2-3-20-18(12-16)19-14-29(6-5-21(19)26-20)17-11-15-1-4-22(27-23(15)25-13-17)28-7-9-30-10-8-28;23-17-3-1-2-15-16-13-27(7-6-18(16)24-21(15)17)14-4-5-20-19(12-14)25-22(29-20)26-8-10-28-11-9-26;1-2-4-18-16(3-1)17-14-24(8-7-19(17)22-18)15-5-6-20(21-13-15)23-9-11-25-12-10-23;20-13-1-2-16-14(11-13)15-12-25(6-4-17(15)22-16)18-3-5-21-19(23-18)24-7-9-26-10-8-24;1-21-19-23-17-5-3-12(9-18(17)25-19)24-7-6-16-14(10-24)13-8-11(20)2-4-15(13)22-16/h1-4,11-13,26H,5-10,14H2;1-5,12,24H,6-11,13H2;1-6,13,22H,7-12,14H2;1-3,5,11,22H,4,6-10,12H2;2-5,8-9,22H,6-7,10H2,1H3,(H,21,23)
InChIKeyFTUPFUVAYPAFAD-UHFFFAOYSA-N
MW1820.09 g/mol
LogP17.01
Rot. Bonds10
About 6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzoxazol-2-amine;5-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole;4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1,8-naphthyridin-2-yl]morpholine;4-[4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-2-yl]morpholine;4-[5-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-pyridinyl]morpholine
6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzoxazol-2-amine;5-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole;4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1,8-naphthyridin-2-yl]morpholine;4-[4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-2-yl]morpholine;4-[5-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-pyridinyl]morpholine (PubChem CID 158139881) has the molecular formula C103H102F4N22O6 and a molecular weight of 1820.09 g/mol. Its IUPAC name is 6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzoxazol-2-amine;5-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole;4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1,8-naphthyridin-2-yl]morpholine;4-[4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-2-yl]morpholine;4-[5-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-pyridinyl]morpholine.
Molecular Properties
| Compound Name | 6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzoxazol-2-amine;5-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole;4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1,8-naphthyridin-2-yl]morpholine;4-[4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-2-yl]morpholine;4-[5-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-pyridinyl]morpholine |
|---|---|
| PubChem CID | 158139881 |
| Molecular Formula | C103H102F4N22O6 |
| Molecular Weight | 1820.09 g/mol |
| Exact Mass | 1818.83 |
| IUPAC Name | 6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzoxazol-2-amine;5-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole;4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1,8-naphthyridin-2-yl]morpholine;4-[4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-2-yl]morpholine;4-[5-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-pyridinyl]morpholine |
| SMILES | CNc1nc2ccc(N3CCc4[nH]c5ccc(F)cc5c4C3)cc2o1.Fc1ccc2[nH]c3c(c2c1)CN(c1ccnc(N2CCOCC2)n1)CC3.Fc1ccc2[nH]c3c(c2c1)CN(c1cnc2nc(N4CCOCC4)ccc2c1)CC3.Fc1cccc2c3c([nH]c12)CCN(c1ccc2oc(N4CCOCC4)nc2c1)C3.c1ccc2c3c([nH]c2c1)CCN(c1ccc(N2CCOCC2)nc1)C3 |
| InChI | InChI=1S/C23H22FN5O.C22H21FN4O2.C20H22N4O.C19H20FN5O.C19H17FN4O/c24-16-2-3-20-18(12-16)19-14-29(6-5-21(19)26-20)17-11-15-1-4-22(27-23(15)25-13-17)28-7-9-30-10-8-28;23-17-3-1-2-15-16-13-27(7-6-18(16)24-21(15)17)14-4-5-20-19(12-14)25-22(29-20)26-8-10-28-11-9-26;1-2-4-18-16(3-1)17-14-24(8-7-19(17)22-18)15-5-6-20(21-13-15)23-9-11-25-12-10-23;20-13-1-2-16-14(11-13)15-12-25(6-4-17(15)22-16)18-3-5-21-19(23-18)24-7-9-26-10-8-24;1-21-19-23-17-5-3-12(9-18(17)25-19)24-7-6-16-14(10-24)13-8-11(20)2-4-15(13)22-16/h1-4,11-13,26H,5-10,14H2;1-5,12,24H,6-11,13H2;1-6,13,22H,7-12,14H2;1-3,5,11,22H,4,6-10,12H2;2-5,8-9,22H,6-7,10H2,1H3,(H,21,23) |
| InChIKey | FTUPFUVAYPAFAD-UHFFFAOYSA-N |
| XLogP | 17.01 |
| TPSA | 273.57 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 135 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1820.09 |
| LogP ≤ 5 | 17.01 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 23 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzoxazol-2-amine;5-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole;4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1,8-naphthyridin-2-yl]morpholine;4-[4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-2-yl]morpholine;4-[5-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-pyridinyl]morpholine?
The IUPAC name of 6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzoxazol-2-amine;5-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole;4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1,8-naphthyridin-2-yl]morpholine;4-[4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-2-yl]morpholine;4-[5-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-pyridinyl]morpholine (CID 158139881) is 6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzoxazol-2-amine;5-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole;4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1,8-naphthyridin-2-yl]morpholine;4-[4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-2-yl]morpholine;4-[5-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-pyridinyl]morpholine.
What is the SMILES notation for 6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzoxazol-2-amine;5-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole;4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1,8-naphthyridin-2-yl]morpholine;4-[4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-2-yl]morpholine;4-[5-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-pyridinyl]morpholine?
The canonical SMILES for 6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzoxazol-2-amine;5-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole;4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1,8-naphthyridin-2-yl]morpholine;4-[4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-2-yl]morpholine;4-[5-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-pyridinyl]morpholine is CNc1nc2ccc(N3CCc4[nH]c5ccc(F)cc5c4C3)cc2o1.Fc1ccc2[nH]c3c(c2c1)CN(c1ccnc(N2CCOCC2)n1)CC3.Fc1ccc2[nH]c3c(c2c1)CN(c1cnc2nc(N4CCOCC4)ccc2c1)CC3.Fc1cccc2c3c([nH]c12)CCN(c1ccc2oc(N4CCOCC4)nc2c1)C3.c1ccc2c3c([nH]c2c1)CCN(c1ccc(N2CCOCC2)nc1)C3.
What is the InChIKey of 6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzoxazol-2-amine;5-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole;4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1,8-naphthyridin-2-yl]morpholine;4-[4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-2-yl]morpholine;4-[5-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-pyridinyl]morpholine?
The InChIKey is FTUPFUVAYPAFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O.C22H21FN4O2.C20H22N4O.C19H20FN5O.C19H17FN4O/c24-16-2-3-20-18(12-16)19-14-29(6-5-21(19)26-20)17-11-15-1-4-22(27-23(15)25-13-17)28-7-9-30-10-8-28;23-17-3-1-2-15-16-13-27(7-6-18(16)24-21(15)17)14-4-5-20-19(12-14)25-22(29-20)26-8-10-28-11-9-26;1-2-4-18-16(3-1)17-14-24(8-7-19(17)22-18)15-5-6-20(21-13-15)23-9-11-25-12-10-23;20-13-1-2-16-14(11-13)15-12-25(6-4-17(15)22-16)18-3-5-21-19(23-18)24-7-9-26-10-8-24;1-21-19-23-17-5-3-12(9-18(17)25-19)24-7-6-16-14(10-24)13-8-11(20)2-4-15(13)22-16/h1-4,11-13,26H,5-10,14H2;1-5,12,24H,6-11,13H2;1-6,13,22H,7-12,14H2;1-3,5,11,22H,4,6-10,12H2;2-5,8-9,22H,6-7,10H2,1H3,(H,21,23).
What are the key properties of 6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzoxazol-2-amine;5-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole;4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1,8-naphthyridin-2-yl]morpholine;4-[4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-2-yl]morpholine;4-[5-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-pyridinyl]morpholine?
6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzoxazol-2-amine;5-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole;4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1,8-naphthyridin-2-yl]morpholine;4-[4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-2-yl]morpholine;4-[5-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-pyridinyl]morpholine has a molecular weight of 1820.09 g/mol, XLogP of 17.01, 10 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-methyl-1,3-benzoxazol-2-amine;5-(6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole;4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1,8-naphthyridin-2-yl]morpholine;4-[4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-2-yl]morpholine;4-[5-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-pyridinyl]morpholine is sourced from PubChem (CID 158139881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158139881 — identifiers, structure, computed properties (public domain)
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