(3S,7S)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

C31H29FN4O6S — CID 164694038

About (3S,7S)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

(3S,7S)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (PubChem CID 164694038) has the molecular formula C31H29FN4O6S and a molecular weight of 604.66 g/mol. Its IUPAC name is (3S,7S)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

Molecular Properties

• Compound Name: (3S,7S)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
• PubChem CID: 164694038
• Molecular Formula: C31H29FN4O6S
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.18
• IUPAC Name: (3S,7S)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
• SMILES: COc1cc2cc(c1)C(=O)N[C@H]1CN(c3nc(-c4ccc(F)cc4)cs3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2
• InChI: InChI=1S/C31H29FN4O6S/c1-39-23-9-20-10-24(11-23)41-16-29(37)33-13-19-5-8-22(12-27(19)40-2)42-28-15-36(14-25(28)34-30(20)38)31-35-26(17-43-31)18-3-6-21(32)7-4-18/h3-12,17,25,28H,13-16H2,1-2H3,(H,33,37)(H,34,38)/t25-,28-/m0/s1
• InChIKey: XABWXXCYKNFHIW-LSYYVWMOSA-N
• XLogP: 4.04
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The IUPAC name of (3S,7S)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (CID 164694038) is (3S,7S)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

What is the SMILES notation for (3S,7S)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The canonical SMILES for (3S,7S)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is COc1cc2cc(c1)C(=O)N[C@H]1CN(c3nc(-c4ccc(F)cc4)cs3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2.

What is the InChIKey of (3S,7S)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The InChIKey is XABWXXCYKNFHIW-LSYYVWMOSA-N. The full InChI is InChI=1S/C31H29FN4O6S/c1-39-23-9-20-10-24(11-23)41-16-29(37)33-13-19-5-8-22(12-27(19)40-2)42-28-15-36(14-25(28)34-30(20)38)31-35-26(17-43-31)18-3-6-21(32)7-4-18/h3-12,17,25,28H,13-16H2,1-2H3,(H,33,37)(H,34,38)/t25-,28-/m0/s1.

What are the key properties of (3S,7S)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

(3S,7S)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione has a molecular weight of 604.66 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is sourced from PubChem (CID 164694038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).