3-[3-(2-aminoethoxy)-4-methoxybenzoyl]-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

C36H36FN3O6 — CID 169414060

About 3-[3-(2-aminoethoxy)-4-methoxybenzoyl]-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-[3-(2-aminoethoxy)-4-methoxybenzoyl]-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 169414060) has the molecular formula C36H36FN3O6 and a molecular weight of 625.70 g/mol. Its IUPAC name is 3-[3-(2-aminoethoxy)-4-methoxybenzoyl]-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-[3-(2-aminoethoxy)-4-methoxybenzoyl]-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: 169414060
• Molecular Formula: C36H36FN3O6
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.26
• IUPAC Name: 3-[3-(2-aminoethoxy)-4-methoxybenzoyl]-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: COc1ccc(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)Cc2ccc(F)c(c2)O4)cc1OCCN
• InChI: InChI=1S/C36H36FN3O6/c1-43-31-11-7-26(22-33(31)45-17-13-38)36(42)40-15-12-24-20-28-8-9-29(24)35(40)25-4-2-5-27(21-25)44-16-3-14-39-34(41)19-23-6-10-30(37)32(18-23)46-28/h2,4-11,18,20-22,35H,3,12-17,19,38H2,1H3,(H,39,41)
• InChIKey: PJTDHSSVKBVOOR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 112.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminoethoxy)-4-methoxybenzoyl]-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-[3-(2-aminoethoxy)-4-methoxybenzoyl]-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 169414060) is 3-[3-(2-aminoethoxy)-4-methoxybenzoyl]-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-[3-(2-aminoethoxy)-4-methoxybenzoyl]-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-[3-(2-aminoethoxy)-4-methoxybenzoyl]-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 COc1ccc(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)Cc2ccc(F)c(c2)O4)cc1OCCN.

What is the InChIKey of 3-[3-(2-aminoethoxy)-4-methoxybenzoyl]-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 PJTDHSSVKBVOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN3O6/c1-43-31-11-7-26(22-33(31)45-17-13-38)36(42)40-15-12-24-20-28-8-9-29(24)35(40)25-4-2-5-27(21-25)44-16-3-14-39-34(41)19-23-6-10-30(37)32(18-23)46-28/h2,4-11,18,20-22,35H,3,12-17,19,38H2,1H3,(H,39,41).

What are the key properties of 3-[3-(2-aminoethoxy)-4-methoxybenzoyl]-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-[3-(2-aminoethoxy)-4-methoxybenzoyl]-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 625.70 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-aminoethoxy)-4-methoxybenzoyl]-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 169414060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).