(10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

C33H39FN4O7 — CID 131894275

About (10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

(10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (PubChem CID 131894275) has the molecular formula C33H39FN4O7 and a molecular weight of 622.69 g/mol. Its IUPAC name is (10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

Molecular Properties

• Compound Name: (10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
• PubChem CID: 131894275
• Molecular Formula: C33H39FN4O7
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.28
• IUPAC Name: (10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
• SMILES: COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3cccc(F)c3OC)C[C@@H]1OCc1cccc(c1)O2
• InChI: InChI=1S/C33H39FN4O7/c1-41-13-14-43-26-16-24-17-27(18-26)45-25-7-3-5-22(15-25)21-44-30-20-38(19-23-6-4-8-28(34)31(23)42-2)12-9-29(30)37-33(40)36-11-10-35-32(24)39/h3-8,15-18,29-30H,9-14,19-21H2,1-2H3,(H,35,39)(H2,36,37,40)/t29-,30-/m0/s1
• InChIKey: PRLHEWYSTIHMRC-KYJUHHDHSA-N
• XLogP: 3.85
• TPSA: 119.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The IUPAC name of (10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (CID 131894275) is (10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

What is the SMILES notation for (10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The canonical SMILES for (10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3cccc(F)c3OC)C[C@@H]1OCc1cccc(c1)O2.

What is the InChIKey of (10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

The InChIKey is PRLHEWYSTIHMRC-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H39FN4O7/c1-41-13-14-43-26-16-24-17-27(18-26)45-25-7-3-5-22(15-25)21-44-30-20-38(19-23-6-4-8-28(34)31(23)42-2)12-9-29(30)37-33(40)36-11-10-35-32(24)39/h3-8,15-18,29-30H,9-14,19-21H2,1-2H3,(H,35,39)(H2,36,37,40)/t29-,30-/m0/s1.

What are the key properties of (10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?

(10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione has a molecular weight of 622.69 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,15S)-12-[(3-fluoro-2-methoxyphenyl)methyl]-25-(2-methoxyethoxy)-2,9-dioxa-12,16,18,21-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is sourced from PubChem (CID 131894275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).