(11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide

C34H37FN6O5 — CID 164690258

About (11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide

(11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide (PubChem CID 164690258) has the molecular formula C34H37FN6O5 and a molecular weight of 628.71 g/mol. Its IUPAC name is (11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide.

Molecular Properties

• Compound Name: (11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide
• PubChem CID: 164690258
• Molecular Formula: C34H37FN6O5
• Molecular Weight: 628.71 g/mol
• Exact Mass: 628.28
• IUPAC Name: (11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide
• SMILES: COc1ccc2cc1OCCCN(C(=O)NCc1cccc(F)c1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2
• InChI: InChI=1S/C34H37FN6O5/c1-45-29-12-11-26-21-30(29)46-18-6-15-41(34(44)38-22-25-9-5-10-27(35)19-25)23-31(42)39-28(20-24-7-3-2-4-8-24)33(43)37-14-17-40-16-13-36-32(26)40/h2-5,7-13,16,19,21,28H,6,14-15,17-18,20,22-23H2,1H3,(H,37,43)(H,38,44)(H,39,42)/t28-/m0/s1
• InChIKey: CICSZLRCKZFLRN-NDEPHWFRSA-N
• XLogP: 3.54
• TPSA: 126.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.71
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide?

The IUPAC name of (11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide (CID 164690258) is (11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide.

What is the SMILES notation for (11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide?

The canonical SMILES for (11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide is COc1ccc2cc1OCCCN(C(=O)NCc1cccc(F)c1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2.

What is the InChIKey of (11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide?

The InChIKey is CICSZLRCKZFLRN-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H37FN6O5/c1-45-29-12-11-26-21-30(29)46-18-6-15-41(34(44)38-22-25-9-5-10-27(35)19-25)23-31(42)39-28(20-24-7-3-2-4-8-24)33(43)37-14-17-40-16-13-36-32(26)40/h2-5,7-13,16,19,21,28H,6,14-15,17-18,20,22-23H2,1H3,(H,37,43)(H,38,44)(H,39,42)/t28-/m0/s1.

What are the key properties of (11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide?

(11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide has a molecular weight of 628.71 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide is sourced from PubChem (CID 164690258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).