N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane

C28H29F2N4O4P — CID 143931373

About N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane

N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane (PubChem CID 143931373) has the molecular formula C28H29F2N4O4P and a molecular weight of 554.53 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane.

Molecular Properties

• Compound Name: N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane
• PubChem CID: 143931373
• Molecular Formula: C28H29F2N4O4P
• Molecular Weight: 554.53 g/mol
• Exact Mass: 554.19
• IUPAC Name: N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane
• SMILES: O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CC3CCCN3C1C2.P
• InChI: InChI=1S/C28H26F2N4O4.H3P/c29-19-9-8-18(22(30)11-19)12-31-27(36)21-14-32-15-23-33-10-4-7-20(33)13-34(23)28(37)24(32)26(25(21)35)38-16-17-5-2-1-3-6-17;/h1-3,5-6,8-9,11,14,20,23H,4,7,10,12-13,15-16H2,(H,31,36);1H3
• InChIKey: KEATUTXPQCQQPO-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane?

The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane (CID 143931373) is N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane.

What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane?

The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane is O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CC3CCCN3C1C2.P.

What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane?

The InChIKey is KEATUTXPQCQQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4.H3P/c29-19-9-8-18(22(30)11-19)12-31-27(36)21-14-32-15-23-33-10-4-7-20(33)13-34(23)28(37)24(32)26(25(21)35)38-16-17-5-2-1-3-6-17;/h1-3,5-6,8-9,11,14,20,23H,4,7,10,12-13,15-16H2,(H,31,36);1H3.

What are the key properties of N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane?

N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane has a molecular weight of 554.53 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane is sourced from PubChem (CID 143931373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).