15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide

C28H27F2N3O4 — CID 155622814

About 15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide

15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide (PubChem CID 155622814) has the molecular formula C28H27F2N3O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is 15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide.

Molecular Properties

• Compound Name: 15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide
• PubChem CID: 155622814
• Molecular Formula: C28H27F2N3O4
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.20
• IUPAC Name: 15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide
• SMILES: CCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C1CCc3ccccc3N(C1)C2=O
• InChI: InChI=1S/C28H27F2N3O4/c1-2-3-12-37-26-24-28(36)33-15-20(11-9-17-6-4-5-7-23(17)33)32(24)16-21(25(26)34)27(35)31-14-18-8-10-19(29)13-22(18)30/h4-8,10,13,16,20H,2-3,9,11-12,14-15H2,1H3,(H,31,35)
• InChIKey: XNAXUYNPXFYGMA-UHFFFAOYSA-N
• XLogP: 4.38
• 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	507.54
LogP ≤ 5	4.38
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 15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide?

The IUPAC name of 15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide (CID 155622814) is 15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide.

What is the SMILES notation for 15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide?

The canonical SMILES for 15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide is CCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C1CCc3ccccc3N(C1)C2=O.

What is the InChIKey of 15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide?

The InChIKey is XNAXUYNPXFYGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O4/c1-2-3-12-37-26-24-28(36)33-15-20(11-9-17-6-4-5-7-23(17)33)32(24)16-21(25(26)34)27(35)31-14-18-8-10-19(29)13-22(18)30/h4-8,10,13,16,20H,2-3,9,11-12,14-15H2,1H3,(H,31,35).

What are the key properties of 15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide?

15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide is sourced from PubChem (CID 155622814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).