(1R,5S,8S,20S,23S)-14-(2,4-difluorophenyl)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione

C33H36F2N4O5 — CID 172883580

About (1R,5S,8S,20S,23S)-14-(2,4-difluorophenyl)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione

(1R,5S,8S,20S,23S)-14-(2,4-difluorophenyl)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione (PubChem CID 172883580) has the molecular formula C33H36F2N4O5 and a molecular weight of 606.67 g/mol. Its IUPAC name is (1R,5S,8S,20S,23S)-14-(2,4-difluorophenyl)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione.

Molecular Properties

• Compound Name: (1R,5S,8S,20S,23S)-14-(2,4-difluorophenyl)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
• PubChem CID: 172883580
• Molecular Formula: C33H36F2N4O5
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.27
• IUPAC Name: (1R,5S,8S,20S,23S)-14-(2,4-difluorophenyl)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
• SMILES: Cc1cccnc1CN1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3cc(-c4ccc(F)cc4F)ccc3C(=O)N2)CC[C@@H]1O
• InChI: InChI=1S/C33H36F2N4O5/c1-19-3-2-11-36-27(19)18-39-17-22-15-28(39)33(42)37-16-31-29(40)9-6-23(44-31)10-12-43-30-13-20(4-7-25(30)32(41)38-22)24-8-5-21(34)14-26(24)35/h2-5,7-8,11,13-14,22-23,28-29,31,40H,6,9-10,12,15-18H2,1H3,(H,37,42)(H,38,41)/t22-,23-,28-,29-,31+/m0/s1
• InChIKey: MLJAUSJCXPXMSP-UPPQHAKNSA-N
• XLogP: 3.52
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,20S,23S)-14-(2,4-difluorophenyl)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

The IUPAC name of (1R,5S,8S,20S,23S)-14-(2,4-difluorophenyl)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione (CID 172883580) is (1R,5S,8S,20S,23S)-14-(2,4-difluorophenyl)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione.

What is the SMILES notation for (1R,5S,8S,20S,23S)-14-(2,4-difluorophenyl)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

The canonical SMILES for (1R,5S,8S,20S,23S)-14-(2,4-difluorophenyl)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione is Cc1cccnc1CN1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3cc(-c4ccc(F)cc4F)ccc3C(=O)N2)CC[C@@H]1O.

What is the InChIKey of (1R,5S,8S,20S,23S)-14-(2,4-difluorophenyl)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

The InChIKey is MLJAUSJCXPXMSP-UPPQHAKNSA-N. The full InChI is InChI=1S/C33H36F2N4O5/c1-19-3-2-11-36-27(19)18-39-17-22-15-28(39)33(42)37-16-31-29(40)9-6-23(44-31)10-12-43-30-13-20(4-7-25(30)32(41)38-22)24-8-5-21(34)14-26(24)35/h2-5,7-8,11,13-14,22-23,28-29,31,40H,6,9-10,12,15-18H2,1H3,(H,37,42)(H,38,41)/t22-,23-,28-,29-,31+/m0/s1.

What are the key properties of (1R,5S,8S,20S,23S)-14-(2,4-difluorophenyl)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

(1R,5S,8S,20S,23S)-14-(2,4-difluorophenyl)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione has a molecular weight of 606.67 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,8S,20S,23S)-14-(2,4-difluorophenyl)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione is sourced from PubChem (CID 172883580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).