N-[(4-fluorophenyl)methyl]-7-methyl-4-(2-methylpropyl)-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C31H35FN4O4 — CID 77150734

About N-[(4-fluorophenyl)methyl]-7-methyl-4-(2-methylpropyl)-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

N-[(4-fluorophenyl)methyl]-7-methyl-4-(2-methylpropyl)-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 77150734) has the molecular formula C31H35FN4O4 and a molecular weight of 546.64 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-7-methyl-4-(2-methylpropyl)-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-7-methyl-4-(2-methylpropyl)-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
• PubChem CID: 77150734
• Molecular Formula: C31H35FN4O4
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.26
• IUPAC Name: N-[(4-fluorophenyl)methyl]-7-methyl-4-(2-methylpropyl)-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
• SMILES: CC(C)CN1CCC(C)N2C(=O)c3c(OCc4ccccc4)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC12
• InChI: InChI=1S/C31H35FN4O4/c1-20(2)16-34-14-13-21(3)36-26(34)18-35-17-25(30(38)33-15-22-9-11-24(32)12-10-22)28(37)29(27(35)31(36)39)40-19-23-7-5-4-6-8-23/h4-12,17,20-21,26H,13-16,18-19H2,1-3H3,(H,33,38)
• InChIKey: ITOKWRQZXQRBPW-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-7-methyl-4-(2-methylpropyl)-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-7-methyl-4-(2-methylpropyl)-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 77150734) is N-[(4-fluorophenyl)methyl]-7-methyl-4-(2-methylpropyl)-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-7-methyl-4-(2-methylpropyl)-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-7-methyl-4-(2-methylpropyl)-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is CC(C)CN1CCC(C)N2C(=O)c3c(OCc4ccccc4)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC12.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-7-methyl-4-(2-methylpropyl)-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?

The InChIKey is ITOKWRQZXQRBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O4/c1-20(2)16-34-14-13-21(3)36-26(34)18-35-17-25(30(38)33-15-22-9-11-24(32)12-10-22)28(37)29(27(35)31(36)39)40-19-23-7-5-4-6-8-23/h4-12,17,20-21,26H,13-16,18-19H2,1-3H3,(H,33,38).

What are the key properties of N-[(4-fluorophenyl)methyl]-7-methyl-4-(2-methylpropyl)-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?

N-[(4-fluorophenyl)methyl]-7-methyl-4-(2-methylpropyl)-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 546.64 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-7-methyl-4-(2-methylpropyl)-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 77150734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).