10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride

C36H37ClFN3O5 — CID 171713107

About 10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride

10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride (PubChem CID 171713107) has the molecular formula C36H37ClFN3O5 and a molecular weight of 646.16 g/mol. Its IUPAC name is 10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride.

Molecular Properties

• Compound Name: 10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
• PubChem CID: 171713107
• Molecular Formula: C36H37ClFN3O5
• Molecular Weight: 646.16 g/mol
• Exact Mass: 645.24
• IUPAC Name: 10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
• SMILES: Cl.NCCOc1ccc(F)cc1C(=O)N1CCc2cc3ccc2C1c1cccc(c1)OCCCNC(=O)CCc1ccc(cc1)O3
• InChI: InChI=1S/C36H36FN3O5.ClH/c37-27-8-13-33(44-20-16-38)32(23-27)36(42)40-18-15-25-21-30-11-12-31(25)35(40)26-3-1-4-29(22-26)43-19-2-17-39-34(41)14-7-24-5-9-28(45-30)10-6-24;/h1,3-6,8-13,21-23,35H,2,7,14-20,38H2,(H,39,41);1H
• InChIKey: WAIGBIKJKZAHTA-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 103.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.16
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride?

The IUPAC name of 10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride (CID 171713107) is 10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride.

What is the SMILES notation for 10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride?

The canonical SMILES for 10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride is Cl.NCCOc1ccc(F)cc1C(=O)N1CCc2cc3ccc2C1c1cccc(c1)OCCCNC(=O)CCc1ccc(cc1)O3.

What is the InChIKey of 10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride?

The InChIKey is WAIGBIKJKZAHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN3O5.ClH/c37-27-8-13-33(44-20-16-38)32(23-27)36(42)40-18-15-25-21-30-11-12-31(25)35(40)26-3-1-4-29(22-26)43-19-2-17-39-34(41)14-7-24-5-9-28(45-30)10-6-24;/h1,3-6,8-13,21-23,35H,2,7,14-20,38H2,(H,39,41);1H.

What are the key properties of 10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride?

10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride has a molecular weight of 646.16 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride is sourced from PubChem (CID 171713107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).