7-[4-(3-fluorophenoxy)phenyl]-N-(3-hydroxypropyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C88H74F3N17O10S3 — CID 158056477

About 7-[4-(3-fluorophenoxy)phenyl]-N-(3-hydroxypropyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[4-(3-fluorophenoxy)phenyl]-N-(3-hydroxypropyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 158056477) has the molecular formula C88H74F3N17O10S3 and a molecular weight of 1682.86 g/mol. Its IUPAC name is 7-[4-(3-fluorophenoxy)phenyl]-N-(3-hydroxypropyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[4-(3-fluorophenoxy)phenyl]-N-(3-hydroxypropyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 158056477
• Molecular Formula: C88H74F3N17O10S3
• Molecular Weight: 1682.86 g/mol
• Exact Mass: 1681.49
• IUPAC Name: 7-[4-(3-fluorophenoxy)phenyl]-N-(3-hydroxypropyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: O=C(NCCCO)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2cccc(F)c2)cc1.O=C(Nc1ccc(CCN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2cccc(F)c2)cc1.O=C(Nc1ccc(CN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2cccc(F)c2)cc1
• InChI: InChI=1S/C33H29FN6O3S.C32H27FN6O3S.C23H18FN5O4S/c34-22-5-4-6-26(19-22)43-25-13-11-24(12-14-25)40-30-27-28(38-33(40)42)29(44-32(27)36-20-35-30)31(41)37-23-9-7-21(8-10-23)15-18-39-16-2-1-3-17-39;33-21-5-4-6-25(17-21)42-24-13-11-23(12-14-24)39-29-26-27(37-32(39)41)28(43-31(26)35-19-34-29)30(40)36-22-9-7-20(8-10-22)18-38-15-2-1-3-16-38;24-13-3-1-4-16(11-13)33-15-7-5-14(6-8-15)29-20-17-18(28-23(29)32)19(21(31)25-9-2-10-30)34-22(17)27-12-26-20/h4-14,19-20H,1-3,15-18H2,(H,37,41)(H,38,42);4-14,17,19H,1-3,15-16,18H2,(H,36,40)(H,37,41);1,3-8,11-12,30H,2,9-10H2,(H,25,31)(H,28,32)
• InChIKey: FKCQGMUPFUOSHI-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 316.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1682.86
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-fluorophenoxy)phenyl]-N-(3-hydroxypropyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-[4-(3-fluorophenoxy)phenyl]-N-(3-hydroxypropyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 158056477) is 7-[4-(3-fluorophenoxy)phenyl]-N-(3-hydroxypropyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-[4-(3-fluorophenoxy)phenyl]-N-(3-hydroxypropyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-[4-(3-fluorophenoxy)phenyl]-N-(3-hydroxypropyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is O=C(NCCCO)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2cccc(F)c2)cc1.O=C(Nc1ccc(CCN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2cccc(F)c2)cc1.O=C(Nc1ccc(CN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2cccc(F)c2)cc1.

What is the InChIKey of 7-[4-(3-fluorophenoxy)phenyl]-N-(3-hydroxypropyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is FKCQGMUPFUOSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O3S.C32H27FN6O3S.C23H18FN5O4S/c34-22-5-4-6-26(19-22)43-25-13-11-24(12-14-25)40-30-27-28(38-33(40)42)29(44-32(27)36-20-35-30)31(41)37-23-9-7-21(8-10-23)15-18-39-16-2-1-3-17-39;33-21-5-4-6-25(17-21)42-24-13-11-23(12-14-24)39-29-26-27(37-32(39)41)28(43-31(26)35-19-34-29)30(40)36-22-9-7-20(8-10-22)18-38-15-2-1-3-16-38;24-13-3-1-4-16(11-13)33-15-7-5-14(6-8-15)29-20-17-18(28-23(29)32)19(21(31)25-9-2-10-30)34-22(17)27-12-26-20/h4-14,19-20H,1-3,15-18H2,(H,37,41)(H,38,42);4-14,17,19H,1-3,15-16,18H2,(H,36,40)(H,37,41);1,3-8,11-12,30H,2,9-10H2,(H,25,31)(H,28,32).

What are the key properties of 7-[4-(3-fluorophenoxy)phenyl]-N-(3-hydroxypropyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-[4-(3-fluorophenoxy)phenyl]-N-(3-hydroxypropyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 1682.86 g/mol, XLogP of 19.55, 22 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(3-fluorophenoxy)phenyl]-N-(3-hydroxypropyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[4-(3-fluorophenoxy)phenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 158056477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).