13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C28H32F2N4O4 — CID 68938746

About 13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68938746) has the molecular formula C28H32F2N4O4 and a molecular weight of 526.58 g/mol. Its IUPAC name is 13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

• Compound Name: 13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
• PubChem CID: 68938746
• Molecular Formula: C28H32F2N4O4
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.24
• IUPAC Name: 13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
• SMILES: CCN(CC)CCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC(F)F)cc4c3CC2(C)C1=O
• InChI: InChI=1S/C28H32F2N4O4/c1-4-32(5-2)12-7-13-33-25(36)28(3)16-21-20-15-19(38-26(29)30)10-11-22(20)31-23(21)24(34(28)27(33)37)17-8-6-9-18(35)14-17/h6,8-11,14-15,24,26,31,35H,4-5,7,12-13,16H2,1-3H3
• InChIKey: GNUFWXGMUYYONL-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 89.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?

The IUPAC name of 13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68938746) is 13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

What is the SMILES notation for 13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?

The canonical SMILES for 13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CCN(CC)CCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC(F)F)cc4c3CC2(C)C1=O.

What is the InChIKey of 13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?

The InChIKey is GNUFWXGMUYYONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O4/c1-4-32(5-2)12-7-13-33-25(36)28(3)16-21-20-15-19(38-26(29)30)10-11-22(20)31-23(21)24(34(28)27(33)37)17-8-6-9-18(35)14-17/h6,8-11,14-15,24,26,31,35H,4-5,7,12-13,16H2,1-3H3.

What are the key properties of 13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?

13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 526.58 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 68938746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).