N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

C24H25F3N4O5 — CID 169236965

About N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 169236965) has the molecular formula C24H25F3N4O5 and a molecular weight of 506.48 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• PubChem CID: 169236965
• Molecular Formula: C24H25F3N4O5
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.18
• IUPAC Name: N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• SMILES: CC1CCC(C/C(CF)=N\O)C2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12
• InChI: InChI=1S/C24H25F3N4O5/c1-12-2-3-13(6-16(8-25)29-36)19-11-30(12)24(35)20-22(33)21(32)17(10-31(19)20)23(34)28-9-14-4-5-15(26)7-18(14)27/h4-5,7,10,12-13,19,33,36H,2-3,6,8-9,11H2,1H3,(H,28,34)/b29-16+
• InChIKey: LBSTUPGXURYHAJ-MUFRIFMGSA-N
• XLogP: 2.75
• TPSA: 124.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The IUPAC name of N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 169236965) is N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is CC1CCC(C/C(CF)=N\O)C2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn12.

What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The InChIKey is LBSTUPGXURYHAJ-MUFRIFMGSA-N. The full InChI is InChI=1S/C24H25F3N4O5/c1-12-2-3-13(6-16(8-25)29-36)19-11-30(12)24(35)20-22(33)21(32)17(10-31(19)20)23(34)28-9-14-4-5-15(26)7-18(14)27/h4-5,7,10,12-13,19,33,36H,2-3,6,8-9,11H2,1H3,(H,28,34)/b29-16+.

What are the key properties of N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 506.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 169236965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).