tert-butyl 3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;tert-butyl 3-thiocyanatopropanoate;3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride

C77H79ClF3N9O10S3 — CID 158204665

About tert-butyl 3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;tert-butyl 3-thiocyanatopropanoate;3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride

tert-butyl 3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;tert-butyl 3-thiocyanatopropanoate;3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride (PubChem CID 158204665) has the molecular formula C77H79ClF3N9O10S3 and a molecular weight of 1479.18 g/mol. Its IUPAC name is tert-butyl 3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;tert-butyl 3-thiocyanatopropanoate;3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;tert-butyl 3-thiocyanatopropanoate;3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
• PubChem CID: 158204665
• Molecular Formula: C77H79ClF3N9O10S3
• Molecular Weight: 1479.18 g/mol
• Exact Mass: 1477.48
• IUPAC Name: tert-butyl 3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;tert-butyl 3-thiocyanatopropanoate;3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
• SMILES: CC(C)(C)OC(=O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=S.CC(C)(C)OC(=O)CCSC#N.Cl.O=C(O)C1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1.O=C(O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=S
• InChI: InChI=1S/C27H28FN3O3S.C23H20FN3O3S.C19H17FN2O2.C8H13NO2S.ClH/c1-27(2,3)34-24(32)12-13-29-25(33)22-14-20-19-6-4-5-7-21(19)30(23(20)16-31(22)26(29)35)15-17-8-10-18(28)11-9-17;24-15-7-5-14(6-8-15)12-26-18-4-2-1-3-16(18)17-11-19-22(30)25(10-9-21(28)29)23(31)27(19)13-20(17)26;20-13-7-5-12(6-8-13)11-22-17-4-2-1-3-14(17)15-9-16(19(23)24)21-10-18(15)22;1-8(2,3)11-7(10)4-5-12-6-9;/h4-11,22H,12-16H2,1-3H3;1-8,19H,9-13H2,(H,28,29);1-8,16,21H,9-11H2,(H,23,24);4-5H2,1-3H3;1H
• InChIKey: OWOLYCISANRVGX-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 224.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.18
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;tert-butyl 3-thiocyanatopropanoate;3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride?

The IUPAC name of tert-butyl 3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;tert-butyl 3-thiocyanatopropanoate;3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride (CID 158204665) is tert-butyl 3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;tert-butyl 3-thiocyanatopropanoate;3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride.

What is the SMILES notation for tert-butyl 3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;tert-butyl 3-thiocyanatopropanoate;3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride?

The canonical SMILES for tert-butyl 3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;tert-butyl 3-thiocyanatopropanoate;3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=S.CC(C)(C)OC(=O)CCSC#N.Cl.O=C(O)C1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1.O=C(O)CCN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=S.

What is the InChIKey of tert-butyl 3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;tert-butyl 3-thiocyanatopropanoate;3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride?

The InChIKey is OWOLYCISANRVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3S.C23H20FN3O3S.C19H17FN2O2.C8H13NO2S.ClH/c1-27(2,3)34-24(32)12-13-29-25(33)22-14-20-19-6-4-5-7-21(19)30(23(20)16-31(22)26(29)35)15-17-8-10-18(28)11-9-17;24-15-7-5-14(6-8-15)12-26-18-4-2-1-3-16(18)17-11-19-22(30)25(10-9-21(28)29)23(31)27(19)13-20(17)26;20-13-7-5-12(6-8-13)11-22-17-4-2-1-3-14(17)15-9-16(19(23)24)21-10-18(15)22;1-8(2,3)11-7(10)4-5-12-6-9;/h4-11,22H,12-16H2,1-3H3;1-8,19H,9-13H2,(H,28,29);1-8,16,21H,9-11H2,(H,23,24);4-5H2,1-3H3;1H.

What are the key properties of tert-butyl 3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;tert-butyl 3-thiocyanatopropanoate;3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride?

tert-butyl 3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;tert-butyl 3-thiocyanatopropanoate;3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride has a molecular weight of 1479.18 g/mol, XLogP of 12.85, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;tert-butyl 3-thiocyanatopropanoate;3-[8-[(4-fluorophenyl)methyl]-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 158204665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).