(1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

C26H27F4N3O4 — CID 130429353

About (1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

(1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (PubChem CID 130429353) has the molecular formula C26H27F4N3O4 and a molecular weight of 521.51 g/mol. Its IUPAC name is (1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.

Molecular Properties

• Compound Name: (1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
• PubChem CID: 130429353
• Molecular Formula: C26H27F4N3O4
• Molecular Weight: 521.51 g/mol
• Exact Mass: 521.19
• IUPAC Name: (1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
• SMILES: CCCCOc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)C[C@H]1[C@H]3CC[C@H]([C@H](F)C3)N1C2=O
• InChI: InChI=1S/C26H27F4N3O4/c1-2-3-6-37-24-22-26(36)33-20-5-4-13(7-19(20)30)21(33)12-32(22)11-16(23(24)34)25(35)31-10-15-17(28)8-14(27)9-18(15)29/h8-9,11,13,19-21H,2-7,10,12H2,1H3,(H,31,35)/t13-,19+,20+,21-/m0/s1
• InChIKey: CSQLMLZDMGVDNF-SBJUGDFNSA-N
• XLogP: 3.72
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.51
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?

The IUPAC name of (1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (CID 130429353) is (1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.

What is the SMILES notation for (1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?

The canonical SMILES for (1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is CCCCOc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)C[C@H]1[C@H]3CC[C@H]([C@H](F)C3)N1C2=O.

What is the InChIKey of (1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?

The InChIKey is CSQLMLZDMGVDNF-SBJUGDFNSA-N. The full InChI is InChI=1S/C26H27F4N3O4/c1-2-3-6-37-24-22-26(36)33-20-5-4-13(7-19(20)30)21(33)12-32(22)11-16(23(24)34)25(35)31-10-15-17(28)8-14(27)9-18(15)29/h8-9,11,13,19-21H,2-7,10,12H2,1H3,(H,31,35)/t13-,19+,20+,21-/m0/s1.

What are the key properties of (1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?

(1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide has a molecular weight of 521.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 130429353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).