(5S,6S)-N'-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(methoxymethyl)-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboximidamide

C26H24F2N4O5 — CID 172771286

About (5S,6S)-N'-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(methoxymethyl)-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboximidamide

(5S,6S)-N'-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(methoxymethyl)-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboximidamide (PubChem CID 172771286) has the molecular formula C26H24F2N4O5 and a molecular weight of 510.50 g/mol. Its IUPAC name is (5S,6S)-N'-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(methoxymethyl)-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboximidamide.

Molecular Properties

• Compound Name: (5S,6S)-N'-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(methoxymethyl)-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboximidamide
• PubChem CID: 172771286
• Molecular Formula: C26H24F2N4O5
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.17
• IUPAC Name: (5S,6S)-N'-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(methoxymethyl)-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboximidamide
• SMILES: COC[C@H]1[C@H](c2ccccc2)OC2Cn3cc(/C(N)=N/Cc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21
• InChI: InChI=1S/C26H24F2N4O5/c1-36-13-19-24(14-5-3-2-4-6-14)37-20-12-31-11-17(22(33)23(34)21(31)26(35)32(19)20)25(29)30-10-15-7-8-16(27)9-18(15)28/h2-9,11,19-20,24,34H,10,12-13H2,1H3,(H2,29,30)/t19-,20?,24-/m0/s1
• InChIKey: MZGTYNFHLSSKHB-DHFSANGXSA-N
• XLogP: 2.31
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-N'-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(methoxymethyl)-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboximidamide?

The IUPAC name of (5S,6S)-N'-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(methoxymethyl)-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboximidamide (CID 172771286) is (5S,6S)-N'-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(methoxymethyl)-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboximidamide.

What is the SMILES notation for (5S,6S)-N'-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(methoxymethyl)-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboximidamide?

The canonical SMILES for (5S,6S)-N'-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(methoxymethyl)-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboximidamide is COC[C@H]1[C@H](c2ccccc2)OC2Cn3cc(/C(N)=N/Cc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21.

What is the InChIKey of (5S,6S)-N'-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(methoxymethyl)-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboximidamide?

The InChIKey is MZGTYNFHLSSKHB-DHFSANGXSA-N. The full InChI is InChI=1S/C26H24F2N4O5/c1-36-13-19-24(14-5-3-2-4-6-14)37-20-12-31-11-17(22(33)23(34)21(31)26(35)32(19)20)25(29)30-10-15-7-8-16(27)9-18(15)28/h2-9,11,19-20,24,34H,10,12-13H2,1H3,(H2,29,30)/t19-,20?,24-/m0/s1.

What are the key properties of (5S,6S)-N'-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(methoxymethyl)-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboximidamide?

(5S,6S)-N'-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(methoxymethyl)-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboximidamide has a molecular weight of 510.50 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S)-N'-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(methoxymethyl)-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboximidamide is sourced from PubChem (CID 172771286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).