3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one

C32H36FN3O4 — CID 169411167

About 3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one

3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one (PubChem CID 169411167) has the molecular formula C32H36FN3O4 and a molecular weight of 545.66 g/mol. Its IUPAC name is 3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one.

Molecular Properties

• Compound Name: 3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
• PubChem CID: 169411167
• Molecular Formula: C32H36FN3O4
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.27
• IUPAC Name: 3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
• SMILES: NCCCCCC(=O)N1CCc2cc3ccc2C1c1cccc(c1)OCCCNC(=O)Cc1ccc(F)c(c1)O3
• InChI: InChI=1S/C32H36FN3O4/c33-28-12-9-22-18-29(28)40-26-10-11-27-23(20-26)13-16-36(31(38)8-2-1-3-14-34)32(27)24-6-4-7-25(21-24)39-17-5-15-35-30(37)19-22/h4,6-7,9-12,18,20-21,32H,1-3,5,8,13-17,19,34H2,(H,35,37)
• InChIKey: LEVPALMGAAURKR-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one?

The IUPAC name of 3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one (CID 169411167) is 3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one.

What is the SMILES notation for 3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one?

The canonical SMILES for 3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one is NCCCCCC(=O)N1CCc2cc3ccc2C1c1cccc(c1)OCCCNC(=O)Cc1ccc(F)c(c1)O3.

What is the InChIKey of 3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one?

The InChIKey is LEVPALMGAAURKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O4/c33-28-12-9-22-18-29(28)40-26-10-11-27-23(20-26)13-16-36(31(38)8-2-1-3-14-34)32(27)24-6-4-7-25(21-24)39-17-5-15-35-30(37)19-22/h4,6-7,9-12,18,20-21,32H,1-3,5,8,13-17,19,34H2,(H,35,37).

What are the key properties of 3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one?

3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one has a molecular weight of 545.66 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one is sourced from PubChem (CID 169411167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).