(3S,7S)-5-(5-fluoropyridine-3-carbonyl)-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

C28H27FN4O7 — CID 163310647

About (3S,7S)-5-(5-fluoropyridine-3-carbonyl)-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-(5-fluoropyridine-3-carbonyl)-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 163310647) has the molecular formula C28H27FN4O7 and a molecular weight of 550.54 g/mol. Its IUPAC name is (3S,7S)-5-(5-fluoropyridine-3-carbonyl)-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-(5-fluoropyridine-3-carbonyl)-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: 163310647
• Molecular Formula: C28H27FN4O7
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.19
• IUPAC Name: (3S,7S)-5-(5-fluoropyridine-3-carbonyl)-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(C(=O)c3cncc(F)c3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2
• InChI: InChI=1S/C28H27FN4O7/c1-37-21-6-17-7-22(8-21)39-15-26(34)31-11-16-3-4-20(9-24(16)38-2)40-25-14-33(13-23(25)32-27(17)35)28(36)18-5-19(29)12-30-10-18/h3-10,12,23,25H,11,13-15H2,1-2H3,(H,31,34)(H,32,35)/t23-,25-/m0/s1
• InChIKey: MSHFZVUHQHVXKG-ZCYQVOJMSA-N
• XLogP: 1.95
• TPSA: 128.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-(5-fluoropyridine-3-carbonyl)-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-(5-fluoropyridine-3-carbonyl)-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 163310647) is (3S,7S)-5-(5-fluoropyridine-3-carbonyl)-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-(5-fluoropyridine-3-carbonyl)-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-(5-fluoropyridine-3-carbonyl)-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(C(=O)c3cncc(F)c3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2.

What is the InChIKey of (3S,7S)-5-(5-fluoropyridine-3-carbonyl)-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 MSHFZVUHQHVXKG-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H27FN4O7/c1-37-21-6-17-7-22(8-21)39-15-26(34)31-11-16-3-4-20(9-24(16)38-2)40-25-14-33(13-23(25)32-27(17)35)28(36)18-5-19(29)12-30-10-18/h3-10,12,23,25H,11,13-15H2,1-2H3,(H,31,34)(H,32,35)/t23-,25-/m0/s1.

What are the key properties of (3S,7S)-5-(5-fluoropyridine-3-carbonyl)-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-(5-fluoropyridine-3-carbonyl)-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 550.54 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-5-(5-fluoropyridine-3-carbonyl)-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 163310647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).