N-[(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)methyl]-10-bromo-6-propyl-11-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

C38H42BrF3N4O5 — CID 123609789

About N-[(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)methyl]-10-bromo-6-propyl-11-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

N-[(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)methyl]-10-bromo-6-propyl-11-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide (PubChem CID 123609789) has the molecular formula C38H42BrF3N4O5 and a molecular weight of 771.67 g/mol. Its IUPAC name is N-[(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)methyl]-10-bromo-6-propyl-11-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide.

Molecular Properties

• Compound Name: N-[(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)methyl]-10-bromo-6-propyl-11-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide
• PubChem CID: 123609789
• Molecular Formula: C38H42BrF3N4O5
• Molecular Weight: 771.67 g/mol
• Exact Mass: 770.23
• IUPAC Name: N-[(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)methyl]-10-bromo-6-propyl-11-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide
• SMILES: CCCC1CC(C(=O)NCC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4c3c(c(Br)n4C(F)(F)F)CC12
• InChI: InChI=1S/C38H42BrF3N4O5/c1-3-9-22-17-23(18-26-24-12-7-13-28-31(24)27(19-25(22)26)32(39)45(28)38(40,41)42)33(47)43-20-36(2)35(49)46-29(16-21-10-5-4-6-11-21)34(48)44-15-8-14-30(44)37(46,50)51-36/h4-7,10-13,22-23,25-26,29-30,50H,3,8-9,14-20H2,1-2H3,(H,43,47)
• InChIKey: GMMCUNPAHGLONV-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.67
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)methyl]-10-bromo-6-propyl-11-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide?

The IUPAC name of N-[(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)methyl]-10-bromo-6-propyl-11-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide (CID 123609789) is N-[(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)methyl]-10-bromo-6-propyl-11-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide.

What is the SMILES notation for N-[(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)methyl]-10-bromo-6-propyl-11-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide?

The canonical SMILES for N-[(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)methyl]-10-bromo-6-propyl-11-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide is CCCC1CC(C(=O)NCC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4c3c(c(Br)n4C(F)(F)F)CC12.

What is the InChIKey of N-[(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)methyl]-10-bromo-6-propyl-11-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide?

The InChIKey is GMMCUNPAHGLONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42BrF3N4O5/c1-3-9-22-17-23(18-26-24-12-7-13-28-31(24)27(19-25(22)26)32(39)45(28)38(40,41)42)33(47)43-20-36(2)35(49)46-29(16-21-10-5-4-6-11-21)34(48)44-15-8-14-30(44)37(46,50)51-36/h4-7,10-13,22-23,25-26,29-30,50H,3,8-9,14-20H2,1-2H3,(H,43,47).

What are the key properties of N-[(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)methyl]-10-bromo-6-propyl-11-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide?

N-[(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)methyl]-10-bromo-6-propyl-11-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide has a molecular weight of 771.67 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)methyl]-10-bromo-6-propyl-11-(trifluoromethyl)-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide is sourced from PubChem (CID 123609789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).